(8S,9R,10R,13R,14S,16R,17R)-2,11,16-trihydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

C30H46O8 — CID 155111913

IUPAC(8S,9R,10R,13R,14S,16R,17R)-2,11,16-trihydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
SMILESCC1(C)C(=O)C(O)=C[C@@H]2C1=CC[C@@H]1[C@@]2(C)C(O)C[C@]2(C)[C@@H]([C@@](C)(O)C(=O)CC(O)C(C)(C)O)[C@H](O)C[C@@]12C
InChIInChI=1S/C30H46O8/c1-25(2)15-9-10-19-27(5)13-18(32)23(30(8,38)21(34)12-20(33)26(3,4)37)28(27,6)14-22(35)29(19,7)16(15)11-17(31)24(25)36/h9,11,16,18-20,22-23,31-33,35,37-38H,10,12-14H2,1-8H3/t16-,18-,19+,20?,22?,23+,27+,28-,29+,30+/m1/s1
InChIKeyVSTRMACUWRKXKB-AOKARNJMSA-N
MW534.69 g/mol
LogP2.61
Rot. Bonds5

About (8S,9R,10R,13R,14S,16R,17R)-2,11,16-trihydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

(8S,9R,10R,13R,14S,16R,17R)-2,11,16-trihydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 155111913) has the molecular formula C30H46O8 and a molecular weight of 534.69 g/mol. Its IUPAC name is (8S,9R,10R,13R,14S,16R,17R)-2,11,16-trihydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9R,10R,13R,14S,16R,17R)-2,11,16-trihydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID155111913
Molecular FormulaC30H46O8
Molecular Weight534.69 g/mol
Exact Mass534.32
IUPAC Name(8S,9R,10R,13R,14S,16R,17R)-2,11,16-trihydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
SMILESCC1(C)C(=O)C(O)=C[C@@H]2C1=CC[C@@H]1[C@@]2(C)C(O)C[C@]2(C)[C@@H]([C@@](C)(O)C(=O)CC(O)C(C)(C)O)[C@H](O)C[C@@]12C
InChIInChI=1S/C30H46O8/c1-25(2)15-9-10-19-27(5)13-18(32)23(30(8,38)21(34)12-20(33)26(3,4)37)28(27,6)14-22(35)29(19,7)16(15)11-17(31)24(25)36/h9,11,16,18-20,22-23,31-33,35,37-38H,10,12-14H2,1-8H3/t16-,18-,19+,20?,22?,23+,27+,28-,29+,30+/m1/s1
InChIKeyVSTRMACUWRKXKB-AOKARNJMSA-N
XLogP2.61
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.69
LogP ≤ 52.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (8S,9R,10R,13R,14S,16R,17R)-2,11,16-trihydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,9S,10S,13R,14R,16S,17S)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-17-[(2S,5R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione
CID 162972911
2,16-dihydroxy-4,4,9,13-tetramethyl-17-(2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl)-7,8,10,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 163041020
17-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione
CID 2888
(8S,9R,13S,14S,16R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione
CID 23975062
[(E,6R)-6-[(8R,9R,10S,13R,14S,16R,17S)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
CID 162939991
2,16-dihydroxy-4,4,10,13-tetramethyl-17-(2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl)-7,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 163020404
(3R,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 162888986
(1S,2S,4R,6S,9S,10S,11R,14R,15R)-17-hydroxy-6-(2-hydroxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosa-16,20-diene-8,13,18-trione
CID 162908104
(8S,9R,10R,13R,14S,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione
CID 102276757
(3S,10R,14S,16R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione
CID 71543526
(3S,9R,11S,13R,14S)-17-(5,6-dihydroxy-6-methylheptan-2-yl)-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 118507511
(3S,9R,13R,14S)-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 129098341

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10R,13R,14S,16R,17R)-2,11,16-trihydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9R,10R,13R,14S,16R,17R)-2,11,16-trihydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one (CID 155111913) is (8S,9R,10R,13R,14S,16R,17R)-2,11,16-trihydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9R,10R,13R,14S,16R,17R)-2,11,16-trihydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9R,10R,13R,14S,16R,17R)-2,11,16-trihydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one is CC1(C)C(=O)C(O)=C[C@@H]2C1=CC[C@@H]1[C@@]2(C)C(O)C[C@]2(C)[C@@H]([C@@](C)(O)C(=O)CC(O)C(C)(C)O)[C@H](O)C[C@@]12C.
What is the InChIKey of (8S,9R,10R,13R,14S,16R,17R)-2,11,16-trihydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is VSTRMACUWRKXKB-AOKARNJMSA-N. The full InChI is InChI=1S/C30H46O8/c1-25(2)15-9-10-19-27(5)13-18(32)23(30(8,38)21(34)12-20(33)26(3,4)37)28(27,6)14-22(35)29(19,7)16(15)11-17(31)24(25)36/h9,11,16,18-20,22-23,31-33,35,37-38H,10,12-14H2,1-8H3/t16-,18-,19+,20?,22?,23+,27+,28-,29+,30+/m1/s1.
What are the key properties of (8S,9R,10R,13R,14S,16R,17R)-2,11,16-trihydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
(8S,9R,10R,13R,14S,16R,17R)-2,11,16-trihydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 534.69 g/mol, XLogP of 2.61, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10R,13R,14S,16R,17R)-2,11,16-trihydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 155111913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).