methyl (Z,5R)-5-[(8R,9S,10R,13R,14S,17R)-13-methyl-3-methylidene-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate

C26H38O2 — CID 142332635

IUPACmethyl (Z,5R)-5-[(8R,9S,10R,13R,14S,17R)-13-methyl-3-methylidene-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate
SMILESC=C1CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)C/C=C\C(=O)OC)CC[C@@H]32)C1
InChIInChI=1S/C26H38O2/c1-17-8-10-20-19(16-17)9-11-22-21(20)14-15-26(3)23(12-13-24(22)26)18(2)6-5-7-25(27)28-4/h5,7,9,18,20-24H,1,6,8,10-16H2,2-4H3/b7-5-/t18-,20+,21-,22-,23-,24+,26-/m1/s1
InChIKeyXLUYRMGNSWSFED-KQXRPJMCSA-N
MW382.59 g/mol
LogP6.49
Rot. Bonds4

About methyl (Z,5R)-5-[(8R,9S,10R,13R,14S,17R)-13-methyl-3-methylidene-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate

methyl (Z,5R)-5-[(8R,9S,10R,13R,14S,17R)-13-methyl-3-methylidene-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate (PubChem CID 142332635) has the molecular formula C26H38O2 and a molecular weight of 382.59 g/mol. Its IUPAC name is methyl (Z,5R)-5-[(8R,9S,10R,13R,14S,17R)-13-methyl-3-methylidene-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate.

Molecular Properties

Compound Namemethyl (Z,5R)-5-[(8R,9S,10R,13R,14S,17R)-13-methyl-3-methylidene-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate
PubChem CID142332635
Molecular FormulaC26H38O2
Molecular Weight382.59 g/mol
Exact Mass382.29
IUPAC Namemethyl (Z,5R)-5-[(8R,9S,10R,13R,14S,17R)-13-methyl-3-methylidene-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate
SMILESC=C1CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)C/C=C\C(=O)OC)CC[C@@H]32)C1
InChIInChI=1S/C26H38O2/c1-17-8-10-20-19(16-17)9-11-22-21(20)14-15-26(3)23(12-13-24(22)26)18(2)6-5-7-25(27)28-4/h5,7,9,18,20-24H,1,6,8,10-16H2,2-4H3/b7-5-/t18-,20+,21-,22-,23-,24+,26-/m1/s1
InChIKeyXLUYRMGNSWSFED-KQXRPJMCSA-N
XLogP6.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (Z,5R)-5-[(8R,9S,10R,13R,14S,17R)-13-methyl-3-methylidene-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate with MolForge

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Related Compounds

methyl (E,5R)-5-[(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate
CID 134452026
magnesium;ethane;(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-5-(1-hydroxycyclopropyl)pentan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methyl (5R)-5-[(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate;methyl (Z,5R)-5-[(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate;tetrakis(propan-2-ol);titanium;bromide
CID 163692116
6-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-3-en-2-one
CID 162968062
(3S,8R,9S,10R,13S,14S,17S)-3-ethyl-17-(1-hydroxyethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134452096
(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6,6-dimethylheptan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134452063
(3S,8R,10R,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-6,6-dimethylheptan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 149311307
lithium;carbanide;(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methyl (4R)-4-[(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;oxolane
CID 163476770
methyl (4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 54414146
(3S,10R,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 71509965
(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,6R)-6-hydroxyoctan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134452043
17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 142332880
methyl (4R)-4-[(3R,8S,9R,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 11875337

Frequently Asked Questions

What is the IUPAC name of methyl (Z,5R)-5-[(8R,9S,10R,13R,14S,17R)-13-methyl-3-methylidene-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate?
The IUPAC name of methyl (Z,5R)-5-[(8R,9S,10R,13R,14S,17R)-13-methyl-3-methylidene-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate (CID 142332635) is methyl (Z,5R)-5-[(8R,9S,10R,13R,14S,17R)-13-methyl-3-methylidene-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate.
What is the SMILES notation for methyl (Z,5R)-5-[(8R,9S,10R,13R,14S,17R)-13-methyl-3-methylidene-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate?
The canonical SMILES for methyl (Z,5R)-5-[(8R,9S,10R,13R,14S,17R)-13-methyl-3-methylidene-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate is C=C1CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)C/C=C\C(=O)OC)CC[C@@H]32)C1.
What is the InChIKey of methyl (Z,5R)-5-[(8R,9S,10R,13R,14S,17R)-13-methyl-3-methylidene-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate?
The InChIKey is XLUYRMGNSWSFED-KQXRPJMCSA-N. The full InChI is InChI=1S/C26H38O2/c1-17-8-10-20-19(16-17)9-11-22-21(20)14-15-26(3)23(12-13-24(22)26)18(2)6-5-7-25(27)28-4/h5,7,9,18,20-24H,1,6,8,10-16H2,2-4H3/b7-5-/t18-,20+,21-,22-,23-,24+,26-/m1/s1.
What are the key properties of methyl (Z,5R)-5-[(8R,9S,10R,13R,14S,17R)-13-methyl-3-methylidene-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate?
methyl (Z,5R)-5-[(8R,9S,10R,13R,14S,17R)-13-methyl-3-methylidene-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate has a molecular weight of 382.59 g/mol, XLogP of 6.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,5R)-5-[(8R,9S,10R,13R,14S,17R)-13-methyl-3-methylidene-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate is sourced from PubChem (CID 142332635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).