methyl (2Z)-2-[(8R,9R,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-6-ylidene]acetate

C22H30O4 — CID 69134002

IUPACmethyl (2Z)-2-[(8R,9R,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-6-ylidene]acetate
SMILESCOC(=O)/C=C1/C[C@@H]2[C@@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)CC12
InChIInChI=1S/C22H30O4/c1-21-8-6-14(23)12-18(21)13(11-20(25)26-3)10-15-16-4-5-19(24)22(16,2)9-7-17(15)21/h11,15-18H,4-10,12H2,1-3H3/b13-11-/t15-,16-,17+,18?,21+,22-/m0/s1
InChIKeyYKWLVUMMVVPLMQ-PWRNYMKSSA-N
MW358.48 g/mol
LogP3.88
Rot. Bonds1

About methyl (2Z)-2-[(8R,9R,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-6-ylidene]acetate

methyl (2Z)-2-[(8R,9R,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-6-ylidene]acetate (PubChem CID 69134002) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is methyl (2Z)-2-[(8R,9R,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-6-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(8R,9R,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-6-ylidene]acetate
PubChem CID69134002
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Namemethyl (2Z)-2-[(8R,9R,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-6-ylidene]acetate
SMILESCOC(=O)/C=C1/C[C@@H]2[C@@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)CC12
InChIInChI=1S/C22H30O4/c1-21-8-6-14(23)12-18(21)13(11-20(25)26-3)10-15-16-4-5-19(24)22(16,2)9-7-17(15)21/h11,15-18H,4-10,12H2,1-3H3/b13-11-/t15-,16-,17+,18?,21+,22-/m0/s1
InChIKeyYKWLVUMMVVPLMQ-PWRNYMKSSA-N
XLogP3.88
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2Z)-2-[(8R,9R,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-6-ylidene]acetate with MolForge

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Related Compounds

methyl (2E)-2-[(3E,5R,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-17-oxo-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-6-ylidene]acetate;hydrochloride
CID 46906586
(8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 67536381
(5R,6S,8R,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 22296021
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 71309683
10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 443
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;hydrate
CID 140970819
(5S,8S,9R,10S,13R,14R)-10,13-dimethyl-3,6-dimethylidene-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 118580249
N-[[(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]methyl]formamide
CID 86651507
(8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,6,17-trione
CID 68729179
(5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 158521182
(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 45033531
3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 534628

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(8R,9R,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-6-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(8R,9R,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-6-ylidene]acetate (CID 69134002) is methyl (2Z)-2-[(8R,9R,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-6-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(8R,9R,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-6-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(8R,9R,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-6-ylidene]acetate is COC(=O)/C=C1/C[C@@H]2[C@@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)CC12.
What is the InChIKey of methyl (2Z)-2-[(8R,9R,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-6-ylidene]acetate?
The InChIKey is YKWLVUMMVVPLMQ-PWRNYMKSSA-N. The full InChI is InChI=1S/C22H30O4/c1-21-8-6-14(23)12-18(21)13(11-20(25)26-3)10-15-16-4-5-19(24)22(16,2)9-7-17(15)21/h11,15-18H,4-10,12H2,1-3H3/b13-11-/t15-,16-,17+,18?,21+,22-/m0/s1.
What are the key properties of methyl (2Z)-2-[(8R,9R,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-6-ylidene]acetate?
methyl (2Z)-2-[(8R,9R,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-6-ylidene]acetate has a molecular weight of 358.48 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(8R,9R,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-6-ylidene]acetate is sourced from PubChem (CID 69134002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).