[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-[(2S)-1-(naphthalene-2-carbonyl)pyrrolidin-2-yl]methanone

C40H55N3O4 — CID 118717545

IUPAC[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-[(2S)-1-(naphthalene-2-carbonyl)pyrrolidin-2-yl]methanone
SMILESC[C@]12C[C@H](N3CCN(C(=O)[C@@H]4CCCN4C(=O)c4ccc5ccccc5c4)CC3)[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIInChI=1S/C40H55N3O4/c1-38-25-34(35(44)24-29(38)12-13-30-31(38)14-16-39(2)32(30)15-17-40(39,3)47)41-19-21-42(22-20-41)37(46)33-9-6-18-43(33)36(45)28-11-10-26-7-4-5-8-27(26)23-28/h4-5,7-8,10-11,23,29-35,44,47H,6,9,12-22,24-25H2,1-3H3/t29-,30+,31-,32-,33-,34-,35-,38-,39-,40-/m0/s1
InChIKeyPNQUFWFCVXGXBV-CIBFIPCLSA-N
MW641.90 g/mol
LogP5.72
Rot. Bonds3

About [4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-[(2S)-1-(naphthalene-2-carbonyl)pyrrolidin-2-yl]methanone

[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-[(2S)-1-(naphthalene-2-carbonyl)pyrrolidin-2-yl]methanone (PubChem CID 118717545) has the molecular formula C40H55N3O4 and a molecular weight of 641.90 g/mol. Its IUPAC name is [4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-[(2S)-1-(naphthalene-2-carbonyl)pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-[(2S)-1-(naphthalene-2-carbonyl)pyrrolidin-2-yl]methanone
PubChem CID118717545
Molecular FormulaC40H55N3O4
Molecular Weight641.90 g/mol
Exact Mass641.42
IUPAC Name[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-[(2S)-1-(naphthalene-2-carbonyl)pyrrolidin-2-yl]methanone
SMILESC[C@]12C[C@H](N3CCN(C(=O)[C@@H]4CCCN4C(=O)c4ccc5ccccc5c4)CC3)[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIInChI=1S/C40H55N3O4/c1-38-25-34(35(44)24-29(38)12-13-30-31(38)14-16-39(2)32(30)15-17-40(39,3)47)41-19-21-42(22-20-41)37(46)33-9-6-18-43(33)36(45)28-11-10-26-7-4-5-8-27(26)23-28/h4-5,7-8,10-11,23,29-35,44,47H,6,9,12-22,24-25H2,1-3H3/t29-,30+,31-,32-,33-,34-,35-,38-,39-,40-/m0/s1
InChIKeyPNQUFWFCVXGXBV-CIBFIPCLSA-N
XLogP5.72
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.90
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-[(2S)-1-(naphthalene-2-carbonyl)pyrrolidin-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-[(2S)-1-(naphthalene-2-carbonyl)pyrrolidin-2-yl]methanone?
The IUPAC name of [4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-[(2S)-1-(naphthalene-2-carbonyl)pyrrolidin-2-yl]methanone (CID 118717545) is [4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-[(2S)-1-(naphthalene-2-carbonyl)pyrrolidin-2-yl]methanone.
What is the SMILES notation for [4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-[(2S)-1-(naphthalene-2-carbonyl)pyrrolidin-2-yl]methanone?
The canonical SMILES for [4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-[(2S)-1-(naphthalene-2-carbonyl)pyrrolidin-2-yl]methanone is C[C@]12C[C@H](N3CCN(C(=O)[C@@H]4CCCN4C(=O)c4ccc5ccccc5c4)CC3)[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O.
What is the InChIKey of [4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-[(2S)-1-(naphthalene-2-carbonyl)pyrrolidin-2-yl]methanone?
The InChIKey is PNQUFWFCVXGXBV-CIBFIPCLSA-N. The full InChI is InChI=1S/C40H55N3O4/c1-38-25-34(35(44)24-29(38)12-13-30-31(38)14-16-39(2)32(30)15-17-40(39,3)47)41-19-21-42(22-20-41)37(46)33-9-6-18-43(33)36(45)28-11-10-26-7-4-5-8-27(26)23-28/h4-5,7-8,10-11,23,29-35,44,47H,6,9,12-22,24-25H2,1-3H3/t29-,30+,31-,32-,33-,34-,35-,38-,39-,40-/m0/s1.
What are the key properties of [4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-[(2S)-1-(naphthalene-2-carbonyl)pyrrolidin-2-yl]methanone?
[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-[(2S)-1-(naphthalene-2-carbonyl)pyrrolidin-2-yl]methanone has a molecular weight of 641.90 g/mol, XLogP of 5.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-[(2S)-1-(naphthalene-2-carbonyl)pyrrolidin-2-yl]methanone is sourced from PubChem (CID 118717545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).