[[(2S,3S,4S,5S,6R)-2-[2-[13-[2-[(2S,3S,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-7-[3-[2-[2-[(2S,3S,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-7-[3-[[(19S)-19-ethyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonylamino]propanoylamino]-4,10-dioxotridecoxy]ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino] formate

C70H100N8O32 — CID 149490009

IUPAC[[(2S,3S,4S,5S,6R)-2-[2-[13-[2-[(2S,3S,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-7-[3-[2-[2-[(2S,3S,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-7-[3-[[(19S)-19-ethyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonylamino]propanoylamino]-4,10-dioxotridecoxy]ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino] formate
SMILESCC[C@@]1(OC(=O)NCCC(=O)NC(CCC(=O)CCCOCCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](NOC=O)[C@@H]2O)(CCC(=O)CCCOCCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]2O)CCC(=O)NCCOCCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]2O)C(=O)CCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChIInChI=1S/C70H100N8O32/c1-2-70(43-32-45-52-39(31-38-7-3-4-10-44(38)75-52)33-78(45)62(94)42(43)11-12-49(70)85)110-68(97)74-20-16-51(87)76-69(17-13-40(83)8-5-22-98-25-28-101-63-57(91)53(77-104-37-82)54(88)46(34-79)105-63,18-14-41(84)9-6-23-99-26-29-102-64-58(92)60(108-66(71)95)55(89)47(35-80)106-64)19-15-50(86)73-21-24-100-27-30-103-65-59(93)61(109-67(72)96)56(90)48(36-81)107-65/h3-4,7,10,31-32,37,46-48,53-61,63-65,77,79-81,88-93H,2,5-6,8-9,11-30,33-36H2,1H3,(H2,71,95)(H2,72,96)(H,73,86)(H,74,97)(H,76,87)/t46-,47-,48-,53+,54-,55-,56-,57+,58+,59+,60+,61+,63+,64+,65+,69?,70+/m1/s1
InChIKeyZEXCXOLBTXXEPJ-VZYAMWPJSA-N
MW1565.59 g/mol
LogP-3.94
Rot. Bonds46

About [[(2S,3S,4S,5S,6R)-2-[2-[13-[2-[(2S,3S,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-7-[3-[2-[2-[(2S,3S,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-7-[3-[[(19S)-19-ethyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonylamino]propanoylamino]-4,10-dioxotridecoxy]ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino] formate

[[(2S,3S,4S,5S,6R)-2-[2-[13-[2-[(2S,3S,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-7-[3-[2-[2-[(2S,3S,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-7-[3-[[(19S)-19-ethyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonylamino]propanoylamino]-4,10-dioxotridecoxy]ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino] formate (PubChem CID 149490009) has the molecular formula C70H100N8O32 and a molecular weight of 1565.59 g/mol. Its IUPAC name is [[(2S,3S,4S,5S,6R)-2-[2-[13-[2-[(2S,3S,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-7-[3-[2-[2-[(2S,3S,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-7-[3-[[(19S)-19-ethyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonylamino]propanoylamino]-4,10-dioxotridecoxy]ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino] formate.

Molecular Properties

Compound Name[[(2S,3S,4S,5S,6R)-2-[2-[13-[2-[(2S,3S,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-7-[3-[2-[2-[(2S,3S,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-7-[3-[[(19S)-19-ethyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonylamino]propanoylamino]-4,10-dioxotridecoxy]ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino] formate
PubChem CID149490009
Molecular FormulaC70H100N8O32
Molecular Weight1565.59 g/mol
Exact Mass1564.64
IUPAC Name[[(2S,3S,4S,5S,6R)-2-[2-[13-[2-[(2S,3S,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-7-[3-[2-[2-[(2S,3S,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-7-[3-[[(19S)-19-ethyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonylamino]propanoylamino]-4,10-dioxotridecoxy]ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino] formate
SMILESCC[C@@]1(OC(=O)NCCC(=O)NC(CCC(=O)CCCOCCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](NOC=O)[C@@H]2O)(CCC(=O)CCCOCCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]2O)CCC(=O)NCCOCCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]2O)C(=O)CCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChIInChI=1S/C70H100N8O32/c1-2-70(43-32-45-52-39(31-38-7-3-4-10-44(38)75-52)33-78(45)62(94)42(43)11-12-49(70)85)110-68(97)74-20-16-51(87)76-69(17-13-40(83)8-5-22-98-25-28-101-63-57(91)53(77-104-37-82)54(88)46(34-79)105-63,18-14-41(84)9-6-23-99-26-29-102-64-58(92)60(108-66(71)95)55(89)47(35-80)106-64)19-15-50(86)73-21-24-100-27-30-103-65-59(93)61(109-67(72)96)56(90)48(36-81)107-65/h3-4,7,10,31-32,37,46-48,53-61,63-65,77,79-81,88-93H,2,5-6,8-9,11-30,33-36H2,1H3,(H2,71,95)(H2,72,96)(H,73,86)(H,74,97)(H,76,87)/t46-,47-,48-,53+,54-,55-,56-,57+,58+,59+,60+,61+,63+,64+,65+,69?,70+/m1/s1
InChIKeyZEXCXOLBTXXEPJ-VZYAMWPJSA-N
XLogP-3.94
TPSA590.74 Ų
H-Bond Donors15
H-Bond Acceptors35
Rotatable Bonds46
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001565.59
LogP ≤ 5-3.94
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[(2S,3S,4S,5S,6R)-2-[2-[13-[2-[(2S,3S,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-7-[3-[2-[2-[(2S,3S,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-7-[3-[[(19S)-19-ethyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonylamino]propanoylamino]-4,10-dioxotridecoxy]ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino] formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(2S,3S,4S,5S,6R)-2-[2-[13-[2-[(2S,3S,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-7-[3-[2-[2-[(2S,3S,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-7-[3-[[(19S)-19-ethyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonylamino]propanoylamino]-4,10-dioxotridecoxy]ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino] formate?
The IUPAC name of [[(2S,3S,4S,5S,6R)-2-[2-[13-[2-[(2S,3S,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-7-[3-[2-[2-[(2S,3S,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-7-[3-[[(19S)-19-ethyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonylamino]propanoylamino]-4,10-dioxotridecoxy]ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino] formate (CID 149490009) is [[(2S,3S,4S,5S,6R)-2-[2-[13-[2-[(2S,3S,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-7-[3-[2-[2-[(2S,3S,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-7-[3-[[(19S)-19-ethyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonylamino]propanoylamino]-4,10-dioxotridecoxy]ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino] formate.
What is the SMILES notation for [[(2S,3S,4S,5S,6R)-2-[2-[13-[2-[(2S,3S,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-7-[3-[2-[2-[(2S,3S,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-7-[3-[[(19S)-19-ethyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonylamino]propanoylamino]-4,10-dioxotridecoxy]ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino] formate?
The canonical SMILES for [[(2S,3S,4S,5S,6R)-2-[2-[13-[2-[(2S,3S,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-7-[3-[2-[2-[(2S,3S,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-7-[3-[[(19S)-19-ethyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonylamino]propanoylamino]-4,10-dioxotridecoxy]ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino] formate is CC[C@@]1(OC(=O)NCCC(=O)NC(CCC(=O)CCCOCCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](NOC=O)[C@@H]2O)(CCC(=O)CCCOCCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]2O)CCC(=O)NCCOCCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]2O)C(=O)CCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.
What is the InChIKey of [[(2S,3S,4S,5S,6R)-2-[2-[13-[2-[(2S,3S,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-7-[3-[2-[2-[(2S,3S,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-7-[3-[[(19S)-19-ethyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonylamino]propanoylamino]-4,10-dioxotridecoxy]ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino] formate?
The InChIKey is ZEXCXOLBTXXEPJ-VZYAMWPJSA-N. The full InChI is InChI=1S/C70H100N8O32/c1-2-70(43-32-45-52-39(31-38-7-3-4-10-44(38)75-52)33-78(45)62(94)42(43)11-12-49(70)85)110-68(97)74-20-16-51(87)76-69(17-13-40(83)8-5-22-98-25-28-101-63-57(91)53(77-104-37-82)54(88)46(34-79)105-63,18-14-41(84)9-6-23-99-26-29-102-64-58(92)60(108-66(71)95)55(89)47(35-80)106-64)19-15-50(86)73-21-24-100-27-30-103-65-59(93)61(109-67(72)96)56(90)48(36-81)107-65/h3-4,7,10,31-32,37,46-48,53-61,63-65,77,79-81,88-93H,2,5-6,8-9,11-30,33-36H2,1H3,(H2,71,95)(H2,72,96)(H,73,86)(H,74,97)(H,76,87)/t46-,47-,48-,53+,54-,55-,56-,57+,58+,59+,60+,61+,63+,64+,65+,69?,70+/m1/s1.
What are the key properties of [[(2S,3S,4S,5S,6R)-2-[2-[13-[2-[(2S,3S,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-7-[3-[2-[2-[(2S,3S,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-7-[3-[[(19S)-19-ethyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonylamino]propanoylamino]-4,10-dioxotridecoxy]ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino] formate?
[[(2S,3S,4S,5S,6R)-2-[2-[13-[2-[(2S,3S,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-7-[3-[2-[2-[(2S,3S,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-7-[3-[[(19S)-19-ethyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonylamino]propanoylamino]-4,10-dioxotridecoxy]ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino] formate has a molecular weight of 1565.59 g/mol, XLogP of -3.94, 46 rotatable bonds, 15 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,3S,4S,5S,6R)-2-[2-[13-[2-[(2S,3S,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-7-[3-[2-[2-[(2S,3S,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-7-[3-[[(19S)-19-ethyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonylamino]propanoylamino]-4,10-dioxotridecoxy]ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino] formate is sourced from PubChem (CID 149490009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).