6-[(3S,4S,10S,12R,13R)-3,12-dihydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylidenehexanoic acid

C28H40O6 — CID 155079361

IUPAC6-[(3S,4S,10S,12R,13R)-3,12-dihydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylidenehexanoic acid
SMILESC=C(CCCC1CCC2C3=C(C(=O)[C@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)C1CC3=O)C(C)C(=O)O
InChIInChI=1S/C28H40O6/c1-14(15(2)26(33)34)7-6-8-17-9-10-18-22-21(30)13-19-16(3)20(29)11-12-27(19,4)23(22)24(31)25(32)28(17,18)5/h15-20,25,29,32H,1,6-13H2,2-5H3,(H,33,34)/t15?,16-,17?,18?,19?,20-,25-,27-,28+/m0/s1
InChIKeyMGZNGAHPMSYBOR-AJJYURRRSA-N
MW472.62 g/mol
LogP4.09
Rot. Bonds6

About 6-[(3S,4S,10S,12R,13R)-3,12-dihydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylidenehexanoic acid

6-[(3S,4S,10S,12R,13R)-3,12-dihydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylidenehexanoic acid (PubChem CID 155079361) has the molecular formula C28H40O6 and a molecular weight of 472.62 g/mol. Its IUPAC name is 6-[(3S,4S,10S,12R,13R)-3,12-dihydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylidenehexanoic acid.

Molecular Properties

Compound Name6-[(3S,4S,10S,12R,13R)-3,12-dihydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylidenehexanoic acid
PubChem CID155079361
Molecular FormulaC28H40O6
Molecular Weight472.62 g/mol
Exact Mass472.28
IUPAC Name6-[(3S,4S,10S,12R,13R)-3,12-dihydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylidenehexanoic acid
SMILESC=C(CCCC1CCC2C3=C(C(=O)[C@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)C1CC3=O)C(C)C(=O)O
InChIInChI=1S/C28H40O6/c1-14(15(2)26(33)34)7-6-8-17-9-10-18-22-21(30)13-19-16(3)20(29)11-12-27(19,4)23(22)24(31)25(32)28(17,18)5/h15-20,25,29,32H,1,6-13H2,2-5H3,(H,33,34)/t15?,16-,17?,18?,19?,20-,25-,27-,28+/m0/s1
InChIKeyMGZNGAHPMSYBOR-AJJYURRRSA-N
XLogP4.09
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[(3S,4S,10S,12R,13R)-3,12-dihydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylidenehexanoic acid with MolForge

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Related Compounds

(6R)-6-[(3R,4S,10S,12R,13R,14R,17R)-3,12-dihydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
CID 10838646
(2R,6R)-6-[(3R,4S,10S,12R)-3,12-dihydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
CID 59054550
(6R)-6-[(3R,4S,5S,10S,12R,13R,14R,17R)-3-formyloxy-12-hydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
CID 118604144
methyl (6R)-6-[(3R,4S,5S,10S,13R,14R,17R)-3-hydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoate
CID 50900757
methyl (2S,6R)-6-[(3R,4S,5S,10S,13R,14R,17R)-3-hydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoate
CID 163014877
(6R)-2-methyl-3-methylidene-6-[(4S,10S,13R,14R,17R)-4,10,13-trimethyl-3,7,11-trioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid
CID 10600386
ethane;4,10,13-trimethyl-17-(5-methyl-4-methylidenehexyl)-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 143873558
(6R)-2-methyl-3-methylidene-6-[(10S,13R,14R,17R)-4,10,13-trimethyl-7-methylidene-3,11-dioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid
CID 22210251
6-[(4S,5S,7S,10S,13R,14R,17R)-7-hydroxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
CID 174933121
(2R,6R)-6-[(4S,5S,7S,10S,13R,17R)-7-hydroxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
CID 162857391
(10S,13S,14R,17R)-3,17-dihydroxy-17-(1-hydroxyethyl)-4,10,13-trimethyl-2,3,4,5,6,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-one
CID 91393917
2-methyl-3-methylidene-6-(4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoic acid
CID 85089267

Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4S,10S,12R,13R)-3,12-dihydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylidenehexanoic acid?
The IUPAC name of 6-[(3S,4S,10S,12R,13R)-3,12-dihydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylidenehexanoic acid (CID 155079361) is 6-[(3S,4S,10S,12R,13R)-3,12-dihydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylidenehexanoic acid.
What is the SMILES notation for 6-[(3S,4S,10S,12R,13R)-3,12-dihydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylidenehexanoic acid?
The canonical SMILES for 6-[(3S,4S,10S,12R,13R)-3,12-dihydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylidenehexanoic acid is C=C(CCCC1CCC2C3=C(C(=O)[C@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)C1CC3=O)C(C)C(=O)O.
What is the InChIKey of 6-[(3S,4S,10S,12R,13R)-3,12-dihydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylidenehexanoic acid?
The InChIKey is MGZNGAHPMSYBOR-AJJYURRRSA-N. The full InChI is InChI=1S/C28H40O6/c1-14(15(2)26(33)34)7-6-8-17-9-10-18-22-21(30)13-19-16(3)20(29)11-12-27(19,4)23(22)24(31)25(32)28(17,18)5/h15-20,25,29,32H,1,6-13H2,2-5H3,(H,33,34)/t15?,16-,17?,18?,19?,20-,25-,27-,28+/m0/s1.
What are the key properties of 6-[(3S,4S,10S,12R,13R)-3,12-dihydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylidenehexanoic acid?
6-[(3S,4S,10S,12R,13R)-3,12-dihydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylidenehexanoic acid has a molecular weight of 472.62 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4S,10S,12R,13R)-3,12-dihydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylidenehexanoic acid is sourced from PubChem (CID 155079361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).