(Z)-2-methyl-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid

C30H44O4 — CID 11294322

IUPAC(Z)-2-methyl-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
SMILESC/C(=C/CCC(C)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1CC3=O)C(=O)O
InChIInChI=1S/C30H44O4/c1-18(9-8-10-19(2)26(33)34)20-11-16-30(7)25-21(12-15-29(20,30)6)28(5)14-13-24(32)27(3,4)23(28)17-22(25)31/h10,18,20,23H,8-9,11-17H2,1-7H3,(H,33,34)/b19-10-/t18?,20-,23?,28+,29-,30+/m0/s1
InChIKeyZTKZZRIVAYGFSF-GPCWNZTESA-N
MW468.68 g/mol
LogP6.93
Rot. Bonds5

About (Z)-2-methyl-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid

(Z)-2-methyl-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid (PubChem CID 11294322) has the molecular formula C30H44O4 and a molecular weight of 468.68 g/mol. Its IUPAC name is (Z)-2-methyl-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-methyl-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
PubChem CID11294322
Molecular FormulaC30H44O4
Molecular Weight468.68 g/mol
Exact Mass468.32
IUPAC Name(Z)-2-methyl-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
SMILESC/C(=C/CCC(C)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1CC3=O)C(=O)O
InChIInChI=1S/C30H44O4/c1-18(9-8-10-19(2)26(33)34)20-11-16-30(7)25-21(12-15-29(20,30)6)28(5)14-13-24(32)27(3,4)23(28)17-22(25)31/h10,18,20,23H,8-9,11-17H2,1-7H3,(H,33,34)/b19-10-/t18?,20-,23?,28+,29-,30+/m0/s1
InChIKeyZTKZZRIVAYGFSF-GPCWNZTESA-N
XLogP6.93
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-methyl-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid?
The IUPAC name of (Z)-2-methyl-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid (CID 11294322) is (Z)-2-methyl-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid.
What is the SMILES notation for (Z)-2-methyl-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid?
The canonical SMILES for (Z)-2-methyl-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid is C/C(=C/CCC(C)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1CC3=O)C(=O)O.
What is the InChIKey of (Z)-2-methyl-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid?
The InChIKey is ZTKZZRIVAYGFSF-GPCWNZTESA-N. The full InChI is InChI=1S/C30H44O4/c1-18(9-8-10-19(2)26(33)34)20-11-16-30(7)25-21(12-15-29(20,30)6)28(5)14-13-24(32)27(3,4)23(28)17-22(25)31/h10,18,20,23H,8-9,11-17H2,1-7H3,(H,33,34)/b19-10-/t18?,20-,23?,28+,29-,30+/m0/s1.
What are the key properties of (Z)-2-methyl-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid?
(Z)-2-methyl-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid has a molecular weight of 468.68 g/mol, XLogP of 6.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid is sourced from PubChem (CID 11294322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).