(3S,5S)-3-hydroxy-3-[(5R,8S,9S,10R,13S,14R,17S)-3-[(4-methoxyphenyl)methylamino]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-(2-methylprop-1-enyl)oxolan-2-one

C37H55NO4 — CID 46906785

IUPAC(3S,5S)-3-hydroxy-3-[(5R,8S,9S,10R,13S,14R,17S)-3-[(4-methoxyphenyl)methylamino]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-(2-methylprop-1-enyl)oxolan-2-one
SMILESCOc1ccc(CNC2CC[C@]3(C)[C@H]4CC[C@H]5[C@@H](CC[C@@H]5[C@@]5(O)C[C@@H](C=C(C)C)OC5=O)[C@]4(C)CC[C@H]3C2(C)C)cc1
InChIInChI=1S/C37H55NO4/c1-23(2)20-26-21-37(40,33(39)42-26)29-14-13-28-27(29)12-15-31-35(28,5)18-16-30-34(3,4)32(17-19-36(30,31)6)38-22-24-8-10-25(41-7)11-9-24/h8-11,20,26-32,38,40H,12-19,21-22H2,1-7H3/t26-,27+,28-,29+,30+,31+,32?,35+,36+,37+/m1/s1
InChIKeyTYQGIEGOUOPXDM-LEMBSSAUSA-N
MW577.85 g/mol
LogP7.46
Rot. Bonds6

About (3S,5S)-3-hydroxy-3-[(5R,8S,9S,10R,13S,14R,17S)-3-[(4-methoxyphenyl)methylamino]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-(2-methylprop-1-enyl)oxolan-2-one

(3S,5S)-3-hydroxy-3-[(5R,8S,9S,10R,13S,14R,17S)-3-[(4-methoxyphenyl)methylamino]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-(2-methylprop-1-enyl)oxolan-2-one (PubChem CID 46906785) has the molecular formula C37H55NO4 and a molecular weight of 577.85 g/mol. Its IUPAC name is (3S,5S)-3-hydroxy-3-[(5R,8S,9S,10R,13S,14R,17S)-3-[(4-methoxyphenyl)methylamino]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-(2-methylprop-1-enyl)oxolan-2-one.

Molecular Properties

Compound Name(3S,5S)-3-hydroxy-3-[(5R,8S,9S,10R,13S,14R,17S)-3-[(4-methoxyphenyl)methylamino]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-(2-methylprop-1-enyl)oxolan-2-one
PubChem CID46906785
Molecular FormulaC37H55NO4
Molecular Weight577.85 g/mol
Exact Mass577.41
IUPAC Name(3S,5S)-3-hydroxy-3-[(5R,8S,9S,10R,13S,14R,17S)-3-[(4-methoxyphenyl)methylamino]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-(2-methylprop-1-enyl)oxolan-2-one
SMILESCOc1ccc(CNC2CC[C@]3(C)[C@H]4CC[C@H]5[C@@H](CC[C@@H]5[C@@]5(O)C[C@@H](C=C(C)C)OC5=O)[C@]4(C)CC[C@H]3C2(C)C)cc1
InChIInChI=1S/C37H55NO4/c1-23(2)20-26-21-37(40,33(39)42-26)29-14-13-28-27(29)12-15-31-35(28,5)18-16-30-34(3,4)32(17-19-36(30,31)6)38-22-24-8-10-25(41-7)11-9-24/h8-11,20,26-32,38,40H,12-19,21-22H2,1-7H3/t26-,27+,28-,29+,30+,31+,32?,35+,36+,37+/m1/s1
InChIKeyTYQGIEGOUOPXDM-LEMBSSAUSA-N
XLogP7.46
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.85
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,5S)-3-hydroxy-3-[(5R,8S,9S,10R,13S,14R,17S)-3-[(4-methoxyphenyl)methylamino]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-(2-methylprop-1-enyl)oxolan-2-one with MolForge

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Related Compounds

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CID 145477782
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-N-[(4-methoxyphenyl)methyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide
CID 59783420
(1R,5R)-2-[1-[(4-methoxyphenyl)methylamino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one
CID 163074299
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CID 169210448
4-[(4-methoxyphenyl)methylamino]-3,3-dimethylcyclohexan-1-one
CID 165167207
(1S,2R,4S)-N-[(4-methoxyphenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine;hydrochloride
CID 23619995
(2Z,5S,8S,9R,10S,13R,14R,17S)-2-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125031968
[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone
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CID 122276518
(1S,4R)-N-[(4-methoxyphenyl)methyl]-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 50937526
N-[(4-methoxyphenyl)methyl]-5-oxaspiro[3.5]nonan-8-amine
CID 79898310
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[(3-methoxyphenyl)methyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 10114859

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-hydroxy-3-[(5R,8S,9S,10R,13S,14R,17S)-3-[(4-methoxyphenyl)methylamino]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-(2-methylprop-1-enyl)oxolan-2-one?
The IUPAC name of (3S,5S)-3-hydroxy-3-[(5R,8S,9S,10R,13S,14R,17S)-3-[(4-methoxyphenyl)methylamino]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-(2-methylprop-1-enyl)oxolan-2-one (CID 46906785) is (3S,5S)-3-hydroxy-3-[(5R,8S,9S,10R,13S,14R,17S)-3-[(4-methoxyphenyl)methylamino]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-(2-methylprop-1-enyl)oxolan-2-one.
What is the SMILES notation for (3S,5S)-3-hydroxy-3-[(5R,8S,9S,10R,13S,14R,17S)-3-[(4-methoxyphenyl)methylamino]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-(2-methylprop-1-enyl)oxolan-2-one?
The canonical SMILES for (3S,5S)-3-hydroxy-3-[(5R,8S,9S,10R,13S,14R,17S)-3-[(4-methoxyphenyl)methylamino]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-(2-methylprop-1-enyl)oxolan-2-one is COc1ccc(CNC2CC[C@]3(C)[C@H]4CC[C@H]5[C@@H](CC[C@@H]5[C@@]5(O)C[C@@H](C=C(C)C)OC5=O)[C@]4(C)CC[C@H]3C2(C)C)cc1.
What is the InChIKey of (3S,5S)-3-hydroxy-3-[(5R,8S,9S,10R,13S,14R,17S)-3-[(4-methoxyphenyl)methylamino]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-(2-methylprop-1-enyl)oxolan-2-one?
The InChIKey is TYQGIEGOUOPXDM-LEMBSSAUSA-N. The full InChI is InChI=1S/C37H55NO4/c1-23(2)20-26-21-37(40,33(39)42-26)29-14-13-28-27(29)12-15-31-35(28,5)18-16-30-34(3,4)32(17-19-36(30,31)6)38-22-24-8-10-25(41-7)11-9-24/h8-11,20,26-32,38,40H,12-19,21-22H2,1-7H3/t26-,27+,28-,29+,30+,31+,32?,35+,36+,37+/m1/s1.
What are the key properties of (3S,5S)-3-hydroxy-3-[(5R,8S,9S,10R,13S,14R,17S)-3-[(4-methoxyphenyl)methylamino]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-(2-methylprop-1-enyl)oxolan-2-one?
(3S,5S)-3-hydroxy-3-[(5R,8S,9S,10R,13S,14R,17S)-3-[(4-methoxyphenyl)methylamino]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-(2-methylprop-1-enyl)oxolan-2-one has a molecular weight of 577.85 g/mol, XLogP of 7.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-hydroxy-3-[(5R,8S,9S,10R,13S,14R,17S)-3-[(4-methoxyphenyl)methylamino]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-(2-methylprop-1-enyl)oxolan-2-one is sourced from PubChem (CID 46906785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).