(3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-[3-(ethylamino)-3-oxopropyl]-3,7,10a,10b,12a-pentamethyl-6-oxo-N-propan-2-yl-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxamide

C35H56N2O3 — CID 56659799

IUPAC(3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-[3-(ethylamino)-3-oxopropyl]-3,7,10a,10b,12a-pentamethyl-6-oxo-N-propan-2-yl-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxamide
SMILESC=C(C)[C@@H]1CC[C@]2(C)[C@H](C(=O)C=C3[C@@H]4C[C@@](C)(C(=O)NC(C)C)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)NCC
InChIInChI=1S/C35H56N2O3/c1-11-36-28(39)13-14-33(8)24(22(2)3)12-15-35(10)29(33)27(38)20-25-26-21-32(7,30(40)37-23(4)5)17-16-31(26,6)18-19-34(25,35)9/h20,23-24,26,29H,2,11-19,21H2,1,3-10H3,(H,36,39)(H,37,40)/t24-,26-,29+,31+,32-,33-,34+,35+/m0/s1
InChIKeyKPUDGVVUNFUAGT-AZCOSPHZSA-N
MW552.84 g/mol
LogP7.16
Rot. Bonds7

About (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-[3-(ethylamino)-3-oxopropyl]-3,7,10a,10b,12a-pentamethyl-6-oxo-N-propan-2-yl-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxamide

(3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-[3-(ethylamino)-3-oxopropyl]-3,7,10a,10b,12a-pentamethyl-6-oxo-N-propan-2-yl-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxamide (PubChem CID 56659799) has the molecular formula C35H56N2O3 and a molecular weight of 552.84 g/mol. Its IUPAC name is (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-[3-(ethylamino)-3-oxopropyl]-3,7,10a,10b,12a-pentamethyl-6-oxo-N-propan-2-yl-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxamide.

Molecular Properties

Compound Name(3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-[3-(ethylamino)-3-oxopropyl]-3,7,10a,10b,12a-pentamethyl-6-oxo-N-propan-2-yl-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxamide
PubChem CID56659799
Molecular FormulaC35H56N2O3
Molecular Weight552.84 g/mol
Exact Mass552.43
IUPAC Name(3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-[3-(ethylamino)-3-oxopropyl]-3,7,10a,10b,12a-pentamethyl-6-oxo-N-propan-2-yl-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxamide
SMILESC=C(C)[C@@H]1CC[C@]2(C)[C@H](C(=O)C=C3[C@@H]4C[C@@](C)(C(=O)NC(C)C)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)NCC
InChIInChI=1S/C35H56N2O3/c1-11-36-28(39)13-14-33(8)24(22(2)3)12-15-35(10)29(33)27(38)20-25-26-21-32(7,30(40)37-23(4)5)17-16-31(26,6)18-19-34(25,35)9/h20,23-24,26,29H,2,11-19,21H2,1,3-10H3,(H,36,39)(H,37,40)/t24-,26-,29+,31+,32-,33-,34+,35+/m0/s1
InChIKeyKPUDGVVUNFUAGT-AZCOSPHZSA-N
XLogP7.16
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.84
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-[3-(ethylamino)-3-oxopropyl]-3,7,10a,10b,12a-pentamethyl-6-oxo-N-propan-2-yl-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-[3-(ethylamino)-3-oxopropyl]-3,7,10a,10b,12a-pentamethyl-6-oxo-N-propan-2-yl-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxamide?
The IUPAC name of (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-[3-(ethylamino)-3-oxopropyl]-3,7,10a,10b,12a-pentamethyl-6-oxo-N-propan-2-yl-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxamide (CID 56659799) is (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-[3-(ethylamino)-3-oxopropyl]-3,7,10a,10b,12a-pentamethyl-6-oxo-N-propan-2-yl-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxamide.
What is the SMILES notation for (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-[3-(ethylamino)-3-oxopropyl]-3,7,10a,10b,12a-pentamethyl-6-oxo-N-propan-2-yl-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxamide?
The canonical SMILES for (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-[3-(ethylamino)-3-oxopropyl]-3,7,10a,10b,12a-pentamethyl-6-oxo-N-propan-2-yl-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxamide is C=C(C)[C@@H]1CC[C@]2(C)[C@H](C(=O)C=C3[C@@H]4C[C@@](C)(C(=O)NC(C)C)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)NCC.
What is the InChIKey of (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-[3-(ethylamino)-3-oxopropyl]-3,7,10a,10b,12a-pentamethyl-6-oxo-N-propan-2-yl-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxamide?
The InChIKey is KPUDGVVUNFUAGT-AZCOSPHZSA-N. The full InChI is InChI=1S/C35H56N2O3/c1-11-36-28(39)13-14-33(8)24(22(2)3)12-15-35(10)29(33)27(38)20-25-26-21-32(7,30(40)37-23(4)5)17-16-31(26,6)18-19-34(25,35)9/h20,23-24,26,29H,2,11-19,21H2,1,3-10H3,(H,36,39)(H,37,40)/t24-,26-,29+,31+,32-,33-,34+,35+/m0/s1.
What are the key properties of (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-[3-(ethylamino)-3-oxopropyl]-3,7,10a,10b,12a-pentamethyl-6-oxo-N-propan-2-yl-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxamide?
(3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-[3-(ethylamino)-3-oxopropyl]-3,7,10a,10b,12a-pentamethyl-6-oxo-N-propan-2-yl-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxamide has a molecular weight of 552.84 g/mol, XLogP of 7.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-[3-(ethylamino)-3-oxopropyl]-3,7,10a,10b,12a-pentamethyl-6-oxo-N-propan-2-yl-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxamide is sourced from PubChem (CID 56659799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).