5-[(3E,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(1-piperazin-1-ylethoxyimino)-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one

C30H43N3O4 — CID 89030868

IUPAC5-[(3E,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(1-piperazin-1-ylethoxyimino)-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
SMILESCC(O/N=C1/C=C2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]34O)[C@@]2(C)CC1)N1CCNCC1
InChIInChI=1S/C30H43N3O4/c1-20(33-16-14-31-15-17-33)37-32-23-8-11-28(2)22(18-23)5-6-26-25(28)9-12-29(3)24(10-13-30(26,29)35)21-4-7-27(34)36-19-21/h4,7,18-20,24-26,31,35H,5-6,8-17H2,1-3H3/b32-23+/t20?,24-,25+,26-,28+,29-,30+/m1/s1
InChIKeyUUIVDADPXVFVNH-XEPNNHIDSA-N
MW509.69 g/mol
LogP4.42
Rot. Bonds4

About 5-[(3E,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(1-piperazin-1-ylethoxyimino)-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one

5-[(3E,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(1-piperazin-1-ylethoxyimino)-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one (PubChem CID 89030868) has the molecular formula C30H43N3O4 and a molecular weight of 509.69 g/mol. Its IUPAC name is 5-[(3E,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(1-piperazin-1-ylethoxyimino)-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one.

Molecular Properties

Compound Name5-[(3E,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(1-piperazin-1-ylethoxyimino)-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
PubChem CID89030868
Molecular FormulaC30H43N3O4
Molecular Weight509.69 g/mol
Exact Mass509.33
IUPAC Name5-[(3E,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(1-piperazin-1-ylethoxyimino)-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
SMILESCC(O/N=C1/C=C2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]34O)[C@@]2(C)CC1)N1CCNCC1
InChIInChI=1S/C30H43N3O4/c1-20(33-16-14-31-15-17-33)37-32-23-8-11-28(2)22(18-23)5-6-26-25(28)9-12-29(3)24(10-13-30(26,29)35)21-4-7-27(34)36-19-21/h4,7,18-20,24-26,31,35H,5-6,8-17H2,1-3H3/b32-23+/t20?,24-,25+,26-,28+,29-,30+/m1/s1
InChIKeyUUIVDADPXVFVNH-XEPNNHIDSA-N
XLogP4.42
TPSA87.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.69
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[(3E,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(1-piperazin-1-ylethoxyimino)-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one with MolForge

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Related Compounds

ethane;5-[(3E,8R)-14-hydroxy-3-methoxyimino-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 143729142
5-[(3E)-14-hydroxy-10,13-dimethyl-3-(5-piperidin-1-ylpentoxyimino)-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 143729159
5-[(10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(4-nitrophenyl)methoxyimino]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 90777133
5-[(13R,14S,17R)-14-hydroxy-3-imino-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 89343760
[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] formate
CID 138469292
[(8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-hydroxypyrrolidine-1-carboxylate
CID 155269178
7-[[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoic acid
CID 10459540
5-(14-hydroxy-10,13-dimethyl-3-piperazin-1-yl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pyran-2-one
CID 123454102
5-[(10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 143939780
5-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 87370308
[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]carbamate
CID 140590129
1-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]urea
CID 90009709

Frequently Asked Questions

What is the IUPAC name of 5-[(3E,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(1-piperazin-1-ylethoxyimino)-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one?
The IUPAC name of 5-[(3E,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(1-piperazin-1-ylethoxyimino)-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one (CID 89030868) is 5-[(3E,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(1-piperazin-1-ylethoxyimino)-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one.
What is the SMILES notation for 5-[(3E,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(1-piperazin-1-ylethoxyimino)-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one?
The canonical SMILES for 5-[(3E,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(1-piperazin-1-ylethoxyimino)-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one is CC(O/N=C1/C=C2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]34O)[C@@]2(C)CC1)N1CCNCC1.
What is the InChIKey of 5-[(3E,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(1-piperazin-1-ylethoxyimino)-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one?
The InChIKey is UUIVDADPXVFVNH-XEPNNHIDSA-N. The full InChI is InChI=1S/C30H43N3O4/c1-20(33-16-14-31-15-17-33)37-32-23-8-11-28(2)22(18-23)5-6-26-25(28)9-12-29(3)24(10-13-30(26,29)35)21-4-7-27(34)36-19-21/h4,7,18-20,24-26,31,35H,5-6,8-17H2,1-3H3/b32-23+/t20?,24-,25+,26-,28+,29-,30+/m1/s1.
What are the key properties of 5-[(3E,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(1-piperazin-1-ylethoxyimino)-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one?
5-[(3E,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(1-piperazin-1-ylethoxyimino)-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one has a molecular weight of 509.69 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(1-piperazin-1-ylethoxyimino)-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one is sourced from PubChem (CID 89030868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).