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

C36H58N2O3 — CID 56683599

IUPAC(3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-3,7,10a,10b,12a-pentamethyl-6-oxo-7-[3-oxo-3-(propan-2-ylamino)propyl]-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)NC(C)C
InChIInChI=1S/C36H58N2O3/c1-22(2)25-12-15-36(11)30(34(25,9)14-13-29(40)37-23(3)4)28(39)20-26-27-21-33(8,31(41)38-24(5)6)17-16-32(27,7)18-19-35(26,36)10/h20,23-25,27,30H,1,12-19,21H2,2-11H3,(H,37,40)(H,38,41)/t25-,27-,30+,32+,33-,34-,35+,36+/m0/s1
InChIKeyPVIABEWXWSSCJT-UACNGADVSA-N
MW566.87 g/mol
LogP7.55
Rot. Bonds7

About (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-3,7,10a,10b,12a-pentamethyl-6-oxo-7-[3-oxo-3-(propan-2-ylamino)propyl]-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)-3,7,10a,10b,12a-pentamethyl-6-oxo-7-[3-oxo-3-(propan-2-ylamino)propyl]-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 56683599) has the molecular formula C36H58N2O3 and a molecular weight of 566.87 g/mol. Its IUPAC name is (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-3,7,10a,10b,12a-pentamethyl-6-oxo-7-[3-oxo-3-(propan-2-ylamino)propyl]-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)-3,7,10a,10b,12a-pentamethyl-6-oxo-7-[3-oxo-3-(propan-2-ylamino)propyl]-N-propan-2-yl-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxamide
PubChem CID56683599
Molecular FormulaC36H58N2O3
Molecular Weight566.87 g/mol
Exact Mass566.44
IUPAC Name(3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-3,7,10a,10b,12a-pentamethyl-6-oxo-7-[3-oxo-3-(propan-2-ylamino)propyl]-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)NC(C)C
InChIInChI=1S/C36H58N2O3/c1-22(2)25-12-15-36(11)30(34(25,9)14-13-29(40)37-23(3)4)28(39)20-26-27-21-33(8,31(41)38-24(5)6)17-16-32(27,7)18-19-35(26,36)10/h20,23-25,27,30H,1,12-19,21H2,2-11H3,(H,37,40)(H,38,41)/t25-,27-,30+,32+,33-,34-,35+,36+/m0/s1
InChIKeyPVIABEWXWSSCJT-UACNGADVSA-N
XLogP7.55
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.87
LogP ≤ 57.55
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)-3,7,10a,10b,12a-pentamethyl-6-oxo-7-[3-oxo-3-(propan-2-ylamino)propyl]-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

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Frequently Asked Questions

What is the IUPAC name of (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-3,7,10a,10b,12a-pentamethyl-6-oxo-7-[3-oxo-3-(propan-2-ylamino)propyl]-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)-3,7,10a,10b,12a-pentamethyl-6-oxo-7-[3-oxo-3-(propan-2-ylamino)propyl]-N-propan-2-yl-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxamide (CID 56683599) is (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-3,7,10a,10b,12a-pentamethyl-6-oxo-7-[3-oxo-3-(propan-2-ylamino)propyl]-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)-3,7,10a,10b,12a-pentamethyl-6-oxo-7-[3-oxo-3-(propan-2-ylamino)propyl]-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)-3,7,10a,10b,12a-pentamethyl-6-oxo-7-[3-oxo-3-(propan-2-ylamino)propyl]-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)NC(C)C.
What is the InChIKey of (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-3,7,10a,10b,12a-pentamethyl-6-oxo-7-[3-oxo-3-(propan-2-ylamino)propyl]-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 PVIABEWXWSSCJT-UACNGADVSA-N. The full InChI is InChI=1S/C36H58N2O3/c1-22(2)25-12-15-36(11)30(34(25,9)14-13-29(40)37-23(3)4)28(39)20-26-27-21-33(8,31(41)38-24(5)6)17-16-32(27,7)18-19-35(26,36)10/h20,23-25,27,30H,1,12-19,21H2,2-11H3,(H,37,40)(H,38,41)/t25-,27-,30+,32+,33-,34-,35+,36+/m0/s1.
What are the key properties of (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-3,7,10a,10b,12a-pentamethyl-6-oxo-7-[3-oxo-3-(propan-2-ylamino)propyl]-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)-3,7,10a,10b,12a-pentamethyl-6-oxo-7-[3-oxo-3-(propan-2-ylamino)propyl]-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 566.87 g/mol, XLogP of 7.55, 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)-3,7,10a,10b,12a-pentamethyl-6-oxo-7-[3-oxo-3-(propan-2-ylamino)propyl]-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 56683599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).