(3R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-17-[(2R)-5-[methoxy(methyl)amino]-5-oxopentan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylic acid

C27H45NO6 — CID 90950726

IUPAC(3R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-17-[(2R)-5-[methoxy(methyl)amino]-5-oxopentan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylic acid
SMILESCON(C)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4(C(=O)O)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H45NO6/c1-16(6-9-23(31)28(4)34-5)19-7-8-20-18-14-22(30)27(24(32)33)15-17(29)10-13-26(27,3)21(18)11-12-25(19,20)2/h16-22,29-30H,6-15H2,1-5H3,(H,32,33)/t16-,17-,18+,19-,20+,21+,22+,25-,26-,27?/m1/s1
InChIKeyOIEOTCHIVOOVHB-CCCPVZIVSA-N
MW479.66 g/mol
LogP3.87
Rot. Bonds6

About (3R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-17-[(2R)-5-[methoxy(methyl)amino]-5-oxopentan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylic acid

(3R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-17-[(2R)-5-[methoxy(methyl)amino]-5-oxopentan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylic acid (PubChem CID 90950726) has the molecular formula C27H45NO6 and a molecular weight of 479.66 g/mol. Its IUPAC name is (3R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-17-[(2R)-5-[methoxy(methyl)amino]-5-oxopentan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylic acid.

Molecular Properties

Compound Name(3R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-17-[(2R)-5-[methoxy(methyl)amino]-5-oxopentan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylic acid
PubChem CID90950726
Molecular FormulaC27H45NO6
Molecular Weight479.66 g/mol
Exact Mass479.32
IUPAC Name(3R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-17-[(2R)-5-[methoxy(methyl)amino]-5-oxopentan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylic acid
SMILESCON(C)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4(C(=O)O)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H45NO6/c1-16(6-9-23(31)28(4)34-5)19-7-8-20-18-14-22(30)27(24(32)33)15-17(29)10-13-26(27,3)21(18)11-12-25(19,20)2/h16-22,29-30H,6-15H2,1-5H3,(H,32,33)/t16-,17-,18+,19-,20+,21+,22+,25-,26-,27?/m1/s1
InChIKeyOIEOTCHIVOOVHB-CCCPVZIVSA-N
XLogP3.87
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.66
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-17-[(2R)-5-[methoxy(methyl)amino]-5-oxopentan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylic acid with MolForge

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Related Compounds

(4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-methoxy-N-methylpentanamide
CID 155662732
(4R)-4-[(3S,5S,6R,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylpentanamide
CID 169312924
(4R)-4-[(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 90817460
(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6-diol
CID 56661828
(3S,5R,6S,10R,13R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 178022322
(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-chloro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methoxy-N-methylpentanamide
CID 139084852
[3,6-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-yl] hydrogen sulfate
CID 163178911
(3S,5R,6R,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 2752860
(5R,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 51055751
(3S,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 54516033
(3S,5R,6S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 11888185
(4R)-4-[(3R,5R,6S,8S,9S,10R,13R,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 143500829

Frequently Asked Questions

What is the IUPAC name of (3R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-17-[(2R)-5-[methoxy(methyl)amino]-5-oxopentan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylic acid?
The IUPAC name of (3R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-17-[(2R)-5-[methoxy(methyl)amino]-5-oxopentan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylic acid (CID 90950726) is (3R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-17-[(2R)-5-[methoxy(methyl)amino]-5-oxopentan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylic acid.
What is the SMILES notation for (3R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-17-[(2R)-5-[methoxy(methyl)amino]-5-oxopentan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylic acid?
The canonical SMILES for (3R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-17-[(2R)-5-[methoxy(methyl)amino]-5-oxopentan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylic acid is CON(C)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4(C(=O)O)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-17-[(2R)-5-[methoxy(methyl)amino]-5-oxopentan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylic acid?
The InChIKey is OIEOTCHIVOOVHB-CCCPVZIVSA-N. The full InChI is InChI=1S/C27H45NO6/c1-16(6-9-23(31)28(4)34-5)19-7-8-20-18-14-22(30)27(24(32)33)15-17(29)10-13-26(27,3)21(18)11-12-25(19,20)2/h16-22,29-30H,6-15H2,1-5H3,(H,32,33)/t16-,17-,18+,19-,20+,21+,22+,25-,26-,27?/m1/s1.
What are the key properties of (3R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-17-[(2R)-5-[methoxy(methyl)amino]-5-oxopentan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylic acid?
(3R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-17-[(2R)-5-[methoxy(methyl)amino]-5-oxopentan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylic acid has a molecular weight of 479.66 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-17-[(2R)-5-[methoxy(methyl)amino]-5-oxopentan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylic acid is sourced from PubChem (CID 90950726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).