(5S,11S,12R,13R,14R)-N-[(2S)-6-[[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]methylamino]-2-oxoethoxy]methylamino]-3,6-dioxo-1-phenylhexan-2-yl]-11,12,13,14,15-pentahydroxy-5-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-4,8-dioxopentadecanamide — IUPAC name, SMILES, InChIKey & properties

Name: (5S,11S,12R,13R,14R)-N-[(2S)-6-[[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]methylamino]-2-oxoethoxy]methylamino]-3,6-dioxo-1-phenylhexan-2-yl]-11,12,13,14,15-pentahydroxy-5-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-4,8-dioxopentadecanamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (5S,11S,12R,13R,14R)-N-[(2S)-6-[[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]methylamino]-2-oxoethoxy]methylamino]-3,6-dioxo-1-phenylhexan-2-yl]-11,12,13,14,15-pentahydroxy-5-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-4,8-dioxopentadecanamide

(5S,11S,12R,13R,14R)-N-[(2S)-6-[[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]methylamino]-2-oxoethoxy]methylamino]-3,6-dioxo-1-phenylhexan-2-yl]-11,12,13,14,15-pentahydroxy-5-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-4,8-dioxopentadecanamide (PubChem CID 157131475) has the molecular formula C59H70FN7O19 and a molecular weight of 1200.24 g/mol. Its IUPAC name is (5S,11S,12R,13R,14R)-N-[(2S)-6-[[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]methylamino]-2-oxoethoxy]methylamino]-3,6-dioxo-1-phenylhexan-2-yl]-11,12,13,14,15-pentahydroxy-5-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-4,8-dioxopentadecanamide.

Molecular Properties

Compound Name	(5S,11S,12R,13R,14R)-N-[(2S)-6-[[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]methylamino]-2-oxoethoxy]methylamino]-3,6-dioxo-1-phenylhexan-2-yl]-11,12,13,14,15-pentahydroxy-5-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-4,8-dioxopentadecanamide
PubChem CID	157131475
Molecular Formula	C59H70FN7O19
Molecular Weight	1200.24 g/mol
Exact Mass	1199.47
IUPAC Name	(5S,11S,12R,13R,14R)-N-[(2S)-6-[[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]methylamino]-2-oxoethoxy]methylamino]-3,6-dioxo-1-phenylhexan-2-yl]-11,12,13,14,15-pentahydroxy-5-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-4,8-dioxopentadecanamide
SMILES	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CNC(=O)COCNC(=O)CCC(=O)[C@H](Cc4ccccc4)NC(=O)CCC(=O)[C@H](CCC(=O)CC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)CN4C(=O)CC(C)C4=O)c(C)c(F)cc3nc2-1
InChI	InChI=1S/C59H70FN7O19/c1-4-59(84)38-21-43-53-33(24-66(43)57(82)37(38)27-86-58(59)83)20-35-36(31(3)39(60)22-41(35)65-53)23-61-51(77)28-85-29-62-48(74)16-14-45(71)42(19-32-8-6-5-7-9-32)64-49(75)17-15-44(70)40(63-50(76)25-67-52(78)18-30(2)56(67)81)12-10-34(69)11-13-46(72)54(79)55(80)47(73)26-68/h5-9,20-22,30,40,42,46-47,54-55,68,72-73,79-80,84H,4,10-19,23-29H2,1-3H3,(H,61,77)(H,62,74)(H,63,76)(H,64,75)/t30?,40-,42-,46-,47+,54+,55+,59-/m0/s1
InChIKey	JHMHPYVVPMRCHG-SKAWNQOISA-N
XLogP	-0.90
TPSA	396.79 Å²
H-Bond Donors	10
H-Bond Acceptors	21
Rotatable Bonds	31
Heavy Atoms	86
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1200.24
LogP ≤ 5	-0.90
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Analyze (5S,11S,12R,13R,14R)-N-[(2S)-6-[[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]methylamino]-2-oxoethoxy]methylamino]-3,6-dioxo-1-phenylhexan-2-yl]-11,12,13,14,15-pentahydroxy-5-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-4,8-dioxopentadecanamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5S,11S,12R,13R,14R)-N-[(2S)-6-[[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]methylamino]-2-oxoethoxy]methylamino]-3,6-dioxo-1-phenylhexan-2-yl]-11,12,13,14,15-pentahydroxy-5-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-4,8-dioxopentadecanamide?

The IUPAC name of (5S,11S,12R,13R,14R)-N-[(2S)-6-[[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]methylamino]-2-oxoethoxy]methylamino]-3,6-dioxo-1-phenylhexan-2-yl]-11,12,13,14,15-pentahydroxy-5-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-4,8-dioxopentadecanamide (CID 157131475) is (5S,11S,12R,13R,14R)-N-[(2S)-6-[[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]methylamino]-2-oxoethoxy]methylamino]-3,6-dioxo-1-phenylhexan-2-yl]-11,12,13,14,15-pentahydroxy-5-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-4,8-dioxopentadecanamide.

What is the SMILES notation for (5S,11S,12R,13R,14R)-N-[(2S)-6-[[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]methylamino]-2-oxoethoxy]methylamino]-3,6-dioxo-1-phenylhexan-2-yl]-11,12,13,14,15-pentahydroxy-5-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-4,8-dioxopentadecanamide?

The canonical SMILES for (5S,11S,12R,13R,14R)-N-[(2S)-6-[[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]methylamino]-2-oxoethoxy]methylamino]-3,6-dioxo-1-phenylhexan-2-yl]-11,12,13,14,15-pentahydroxy-5-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-4,8-dioxopentadecanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CNC(=O)COCNC(=O)CCC(=O)[C@H](Cc4ccccc4)NC(=O)CCC(=O)[C@H](CCC(=O)CC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)CN4C(=O)CC(C)C4=O)c(C)c(F)cc3nc2-1.

What is the InChIKey of (5S,11S,12R,13R,14R)-N-[(2S)-6-[[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]methylamino]-2-oxoethoxy]methylamino]-3,6-dioxo-1-phenylhexan-2-yl]-11,12,13,14,15-pentahydroxy-5-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-4,8-dioxopentadecanamide?

The InChIKey is JHMHPYVVPMRCHG-SKAWNQOISA-N. The full InChI is InChI=1S/C59H70FN7O19/c1-4-59(84)38-21-43-53-33(24-66(43)57(82)37(38)27-86-58(59)83)20-35-36(31(3)39(60)22-41(35)65-53)23-61-51(77)28-85-29-62-48(74)16-14-45(71)42(19-32-8-6-5-7-9-32)64-49(75)17-15-44(70)40(63-50(76)25-67-52(78)18-30(2)56(67)81)12-10-34(69)11-13-46(72)54(79)55(80)47(73)26-68/h5-9,20-22,30,40,42,46-47,54-55,68,72-73,79-80,84H,4,10-19,23-29H2,1-3H3,(H,61,77)(H,62,74)(H,63,76)(H,64,75)/t30?,40-,42-,46-,47+,54+,55+,59-/m0/s1.

What are the key properties of (5S,11S,12R,13R,14R)-N-[(2S)-6-[[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]methylamino]-2-oxoethoxy]methylamino]-3,6-dioxo-1-phenylhexan-2-yl]-11,12,13,14,15-pentahydroxy-5-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-4,8-dioxopentadecanamide?

Where does this data come from?

All data for (5S,11S,12R,13R,14R)-N-[(2S)-6-[[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]methylamino]-2-oxoethoxy]methylamino]-3,6-dioxo-1-phenylhexan-2-yl]-11,12,13,14,15-pentahydroxy-5-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]-4,8-dioxopentadecanamide is sourced from PubChem (CID 157131475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).