(4S,5R,11R,21S)-5-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-4-[(3-phenylpropylamino)methyl]-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol

C52H59N3O8 — CID 163045416

IUPAC(4S,5R,11R,21S)-5-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-4-[(3-phenylpropylamino)methyl]-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol
SMILESCNCO[C@]1(CNCCCc2ccccc2)Cc2c3c(c4c(c2O[C@@H]1c1cc(CCCO)c(O)c(OC)c1)CC[C@H](CO)O4)-c1ccc(O)cc1[C@@H](Cc1ccc2[nH]ccc2c1)C3
InChIInChI=1S/C52H59N3O8/c1-53-31-61-52(30-54-19-6-10-32-8-4-3-5-9-32)28-44-43-25-36(23-33-12-17-45-34(22-33)18-20-55-45)42-27-38(58)13-15-40(42)47(43)50-41(16-14-39(29-57)62-50)49(44)63-51(52)37-24-35(11-7-21-56)48(59)46(26-37)60-2/h3-5,8-9,12-13,15,17-18,20,22,24,26-27,36,39,51,53-59H,6-7,10-11,14,16,19,21,23,25,28-31H2,1-2H3/t36-,39+,51+,52-/m0/s1
InChIKeyLWJUNXVLXZUDDB-KOAMRMABSA-N
MW854.06 g/mol
LogP7.58
Rot. Bonds17

About (4S,5R,11R,21S)-5-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-4-[(3-phenylpropylamino)methyl]-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol

(4S,5R,11R,21S)-5-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-4-[(3-phenylpropylamino)methyl]-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol (PubChem CID 163045416) has the molecular formula C52H59N3O8 and a molecular weight of 854.06 g/mol. Its IUPAC name is (4S,5R,11R,21S)-5-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-4-[(3-phenylpropylamino)methyl]-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol.

Molecular Properties

Compound Name(4S,5R,11R,21S)-5-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-4-[(3-phenylpropylamino)methyl]-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol
PubChem CID163045416
Molecular FormulaC52H59N3O8
Molecular Weight854.06 g/mol
Exact Mass853.43
IUPAC Name(4S,5R,11R,21S)-5-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-4-[(3-phenylpropylamino)methyl]-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol
SMILESCNCO[C@]1(CNCCCc2ccccc2)Cc2c3c(c4c(c2O[C@@H]1c1cc(CCCO)c(O)c(OC)c1)CC[C@H](CO)O4)-c1ccc(O)cc1[C@@H](Cc1ccc2[nH]ccc2c1)C3
InChIInChI=1S/C52H59N3O8/c1-53-31-61-52(30-54-19-6-10-32-8-4-3-5-9-32)28-44-43-25-36(23-33-12-17-45-34(22-33)18-20-55-45)42-27-38(58)13-15-40(42)47(43)50-41(16-14-39(29-57)62-50)49(44)63-51(52)37-24-35(11-7-21-56)48(59)46(26-37)60-2/h3-5,8-9,12-13,15,17-18,20,22,24,26-27,36,39,51,53-59H,6-7,10-11,14,16,19,21,23,25,28-31H2,1-2H3/t36-,39+,51+,52-/m0/s1
InChIKeyLWJUNXVLXZUDDB-KOAMRMABSA-N
XLogP7.58
TPSA157.69 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.06
LogP ≤ 57.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (4S,5R,11R,21S)-5-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-4-[(3-phenylpropylamino)methyl]-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,11R,21S)-5-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-4-[(3-phenylpropylamino)methyl]-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol?
The IUPAC name of (4S,5R,11R,21S)-5-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-4-[(3-phenylpropylamino)methyl]-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol (CID 163045416) is (4S,5R,11R,21S)-5-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-4-[(3-phenylpropylamino)methyl]-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol.
What is the SMILES notation for (4S,5R,11R,21S)-5-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-4-[(3-phenylpropylamino)methyl]-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol?
The canonical SMILES for (4S,5R,11R,21S)-5-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-4-[(3-phenylpropylamino)methyl]-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol is CNCO[C@]1(CNCCCc2ccccc2)Cc2c3c(c4c(c2O[C@@H]1c1cc(CCCO)c(O)c(OC)c1)CC[C@H](CO)O4)-c1ccc(O)cc1[C@@H](Cc1ccc2[nH]ccc2c1)C3.
What is the InChIKey of (4S,5R,11R,21S)-5-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-4-[(3-phenylpropylamino)methyl]-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol?
The InChIKey is LWJUNXVLXZUDDB-KOAMRMABSA-N. The full InChI is InChI=1S/C52H59N3O8/c1-53-31-61-52(30-54-19-6-10-32-8-4-3-5-9-32)28-44-43-25-36(23-33-12-17-45-34(22-33)18-20-55-45)42-27-38(58)13-15-40(42)47(43)50-41(16-14-39(29-57)62-50)49(44)63-51(52)37-24-35(11-7-21-56)48(59)46(26-37)60-2/h3-5,8-9,12-13,15,17-18,20,22,24,26-27,36,39,51,53-59H,6-7,10-11,14,16,19,21,23,25,28-31H2,1-2H3/t36-,39+,51+,52-/m0/s1.
What are the key properties of (4S,5R,11R,21S)-5-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-4-[(3-phenylpropylamino)methyl]-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol?
(4S,5R,11R,21S)-5-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-4-[(3-phenylpropylamino)methyl]-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol has a molecular weight of 854.06 g/mol, XLogP of 7.58, 17 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,11R,21S)-5-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-4-[(3-phenylpropylamino)methyl]-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol is sourced from PubChem (CID 163045416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).