(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

C30H42O7 — CID 118604144

IUPAC(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
SMILESC=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC=O)[C@@H](C)[C@@H]1CC3=O)C(C)C(=O)O
InChIInChI=1S/C30H42O7/c1-15(17(3)28(35)36)7-8-16(2)19-9-10-20-24-22(32)13-21-18(4)23(37-14-31)11-12-29(21,5)25(24)26(33)27(34)30(19,20)6/h14,16-21,23,27,34H,1,7-13H2,2-6H3,(H,35,36)/t16-,17?,18+,19-,20+,21+,23-,27+,29+,30-/m1/s1
InChIKeyJSJKRBRHJLMNJA-YIROOVTNSA-N
MW514.66 g/mol
LogP4.52
Rot. Bonds8

About (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

(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 (PubChem CID 118604144) has the molecular formula C30H42O7 and a molecular weight of 514.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118604144
Molecular FormulaC30H42O7
Molecular Weight514.66 g/mol
Exact Mass514.29
IUPAC Name(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
SMILESC=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC=O)[C@@H](C)[C@@H]1CC3=O)C(C)C(=O)O
InChIInChI=1S/C30H42O7/c1-15(17(3)28(35)36)7-8-16(2)19-9-10-20-24-22(32)13-21-18(4)23(37-14-31)11-12-29(21,5)25(24)26(33)27(34)30(19,20)6/h14,16-21,23,27,34H,1,7-13H2,2-6H3,(H,35,36)/t16-,17?,18+,19-,20+,21+,23-,27+,29+,30-/m1/s1
InChIKeyJSJKRBRHJLMNJA-YIROOVTNSA-N
XLogP4.52
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.66
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 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
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
(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
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-[(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
ethyl 2-methyl-3-methylidene-6-(4,10,13-trimethyl-3,7,11-trioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)heptanoate
CID 163074500
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
(6R)-2-methyl-3-methylidene-6-[(4S,10S,13R,14R,17R)-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 53324438
(4S,7S,10S,13R)-7-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylidene-7-oxooctan-2-yl]-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 58521545

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC=O)[C@@H](C)[C@@H]1CC3=O)C(C)C(=O)O.
What is the InChIKey of (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?
The InChIKey is JSJKRBRHJLMNJA-YIROOVTNSA-N. The full InChI is InChI=1S/C30H42O7/c1-15(17(3)28(35)36)7-8-16(2)19-9-10-20-24-22(32)13-21-18(4)23(37-14-31)11-12-29(21,5)25(24)26(33)27(34)30(19,20)6/h14,16-21,23,27,34H,1,7-13H2,2-6H3,(H,35,36)/t16-,17?,18+,19-,20+,21+,23-,27+,29+,30-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 514.66 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118604144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).