(3S)-3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid

C43H57N3O5 — CID 162646553

IUPAC(3S)-3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid
SMILESC[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)Nc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C43H57N3O5/c1-27(13-18-39(47)45-31(25-40(48)49)23-28-26-44-38-12-8-7-11-33(28)38)35-16-17-36-34-15-14-29-24-32(51-41(50)46-30-9-5-4-6-10-30)19-21-42(29,2)37(34)20-22-43(35,36)3/h4-12,26-27,29,31-32,34-37,44H,13-25H2,1-3H3,(H,45,47)(H,46,50)(H,48,49)/t27-,29-,31+,32-,34+,35-,36+,37+,42+,43-/m1/s1
InChIKeyZHSPWEPXHHMTBG-OUPOGIBASA-N
MW695.95 g/mol
LogP9.36
Rot. Bonds11

About (3S)-3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid

(3S)-3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid (PubChem CID 162646553) has the molecular formula C43H57N3O5 and a molecular weight of 695.95 g/mol. Its IUPAC name is (3S)-3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid
PubChem CID162646553
Molecular FormulaC43H57N3O5
Molecular Weight695.95 g/mol
Exact Mass695.43
IUPAC Name(3S)-3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid
SMILESC[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)Nc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C43H57N3O5/c1-27(13-18-39(47)45-31(25-40(48)49)23-28-26-44-38-12-8-7-11-33(28)38)35-16-17-36-34-15-14-29-24-32(51-41(50)46-30-9-5-4-6-10-30)19-21-42(29,2)37(34)20-22-43(35,36)3/h4-12,26-27,29,31-32,34-37,44H,13-25H2,1-3H3,(H,45,47)(H,46,50)(H,48,49)/t27-,29-,31+,32-,34+,35-,36+,37+,42+,43-/m1/s1
InChIKeyZHSPWEPXHHMTBG-OUPOGIBASA-N
XLogP9.36
TPSA120.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.95
LogP ≤ 59.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid?
The IUPAC name of (3S)-3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid (CID 162646553) is (3S)-3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid.
What is the SMILES notation for (3S)-3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid?
The canonical SMILES for (3S)-3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid is C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)Nc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S)-3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid?
The InChIKey is ZHSPWEPXHHMTBG-OUPOGIBASA-N. The full InChI is InChI=1S/C43H57N3O5/c1-27(13-18-39(47)45-31(25-40(48)49)23-28-26-44-38-12-8-7-11-33(28)38)35-16-17-36-34-15-14-29-24-32(51-41(50)46-30-9-5-4-6-10-30)19-21-42(29,2)37(34)20-22-43(35,36)3/h4-12,26-27,29,31-32,34-37,44H,13-25H2,1-3H3,(H,45,47)(H,46,50)(H,48,49)/t27-,29-,31+,32-,34+,35-,36+,37+,42+,43-/m1/s1.
What are the key properties of (3S)-3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid?
(3S)-3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid has a molecular weight of 695.95 g/mol, XLogP of 9.36, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(phenylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid is sourced from PubChem (CID 162646553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).