[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-[(2S)-1-(naphthalene-2-carbonyl)pyrrolidin-2-yl]methanone

C40H55N3O4 — CID 118717546

IUPAC[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-[(2S)-1-(naphthalene-2-carbonyl)pyrrolidin-2-yl]methanone
SMILESCO[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](N5CCN(C(=O)[C@@H]6CCCN6C(=O)c6ccc7ccccc7c6)CC5)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C40H55N3O4/c1-39-17-16-32-30(31(39)14-15-36(39)47-3)13-12-29-24-35(44)34(25-40(29,32)2)41-19-21-42(22-20-41)38(46)33-9-6-18-43(33)37(45)28-11-10-26-7-4-5-8-27(26)23-28/h4-5,7-8,10-11,23,29-36,44H,6,9,12-22,24-25H2,1-3H3/t29-,30-,31-,32-,33-,34-,35-,36-,39-,40-/m0/s1
InChIKeyWQWHNUQONYIRRP-ZRUUCOTKSA-N
MW641.90 g/mol
LogP5.99
Rot. Bonds4

About [4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[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-hydroxy-17-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-[(2S)-1-(naphthalene-2-carbonyl)pyrrolidin-2-yl]methanone (PubChem CID 118717546) 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-hydroxy-17-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[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-hydroxy-17-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-[(2S)-1-(naphthalene-2-carbonyl)pyrrolidin-2-yl]methanone
PubChem CID118717546
Molecular FormulaC40H55N3O4
Molecular Weight641.90 g/mol
Exact Mass641.42
IUPAC Name[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-[(2S)-1-(naphthalene-2-carbonyl)pyrrolidin-2-yl]methanone
SMILESCO[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](N5CCN(C(=O)[C@@H]6CCCN6C(=O)c6ccc7ccccc7c6)CC5)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C40H55N3O4/c1-39-17-16-32-30(31(39)14-15-36(39)47-3)13-12-29-24-35(44)34(25-40(29,32)2)41-19-21-42(22-20-41)38(46)33-9-6-18-43(33)37(45)28-11-10-26-7-4-5-8-27(26)23-28/h4-5,7-8,10-11,23,29-36,44H,6,9,12-22,24-25H2,1-3H3/t29-,30-,31-,32-,33-,34-,35-,36-,39-,40-/m0/s1
InChIKeyWQWHNUQONYIRRP-ZRUUCOTKSA-N
XLogP5.99
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.90
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[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-hydroxy-17-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[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-hydroxy-17-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-[(2S)-1-(naphthalene-2-carbonyl)pyrrolidin-2-yl]methanone (CID 118717546) is [4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[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-hydroxy-17-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[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-hydroxy-17-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-[(2S)-1-(naphthalene-2-carbonyl)pyrrolidin-2-yl]methanone is CO[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](N5CCN(C(=O)[C@@H]6CCCN6C(=O)c6ccc7ccccc7c6)CC5)C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-[(2S)-1-(naphthalene-2-carbonyl)pyrrolidin-2-yl]methanone?
The InChIKey is WQWHNUQONYIRRP-ZRUUCOTKSA-N. The full InChI is InChI=1S/C40H55N3O4/c1-39-17-16-32-30(31(39)14-15-36(39)47-3)13-12-29-24-35(44)34(25-40(29,32)2)41-19-21-42(22-20-41)38(46)33-9-6-18-43(33)37(45)28-11-10-26-7-4-5-8-27(26)23-28/h4-5,7-8,10-11,23,29-36,44H,6,9,12-22,24-25H2,1-3H3/t29-,30-,31-,32-,33-,34-,35-,36-,39-,40-/m0/s1.
What are the key properties of [4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[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-hydroxy-17-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[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 5.99, 4 rotatable bonds, 1 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-hydroxy-17-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-[(2S)-1-(naphthalene-2-carbonyl)pyrrolidin-2-yl]methanone is sourced from PubChem (CID 118717546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).