[(8R,9R,10R,13S,14S)-17-acetyloxy-17-ethynyl-2,16-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

C25H34O6 — CID 87752398

IUPAC[(8R,9R,10R,13S,14S)-17-acetyloxy-17-ethynyl-2,16-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESC#CC1(OC(C)=O)C(O)C[C@H]2[C@@H]3CC=C4CC(OC(C)=O)C(O)C[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C25H34O6/c1-6-25(31-15(3)27)22(29)12-19-17-8-7-16-11-21(30-14(2)26)20(28)13-23(16,4)18(17)9-10-24(19,25)5/h1,7,17-22,28-29H,8-13H2,2-5H3/t17-,18-,19+,20?,21?,22?,23+,24+,25?/m1/s1
InChIKeyFBVHOGZJFLLKCM-IJLNZJABSA-N
MW430.54 g/mol
LogP2.76
Rot. Bonds2

About [(8R,9R,10R,13S,14S)-17-acetyloxy-17-ethynyl-2,16-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(8R,9R,10R,13S,14S)-17-acetyloxy-17-ethynyl-2,16-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 87752398) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is [(8R,9R,10R,13S,14S)-17-acetyloxy-17-ethynyl-2,16-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(8R,9R,10R,13S,14S)-17-acetyloxy-17-ethynyl-2,16-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID87752398
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name[(8R,9R,10R,13S,14S)-17-acetyloxy-17-ethynyl-2,16-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESC#CC1(OC(C)=O)C(O)C[C@H]2[C@@H]3CC=C4CC(OC(C)=O)C(O)C[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C25H34O6/c1-6-25(31-15(3)27)22(29)12-19-17-8-7-16-11-21(30-14(2)26)20(28)13-23(16,4)18(17)9-10-24(19,25)5/h1,7,17-22,28-29H,8-13H2,2-5H3/t17-,18-,19+,20?,21?,22?,23+,24+,25?/m1/s1
InChIKeyFBVHOGZJFLLKCM-IJLNZJABSA-N
XLogP2.76
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(8R,9R,10R,13S,14S)-17-acetyloxy-17-ethynyl-2,16-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(8S,9R,10R,13S,14S)-17-ethynyl-2-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91418979
[(2S,3R,7R,8R,9S,10R,13S,14S,17R)-17-acetyloxy-17-ethynyl-2,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 87752409
(8S,9R,10R,13S,14S)-3-ethoxy-17-ethynyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol
CID 57009498
[(3R,8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99565800
[(3S,4R,8R,9S,10R,13S,14S,16R,17R)-17-ethynyl-3,4,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 87752307
[(3R,8R,9R,10R,13S,14R,16R,17R)-16-hydroxy-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-17-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124898607
[(3S,8S,9R,10R,13S,14R,16R,17R)-16-hydroxy-17-(N-hydroxy-C-methylcarbonimidoyl)-17-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11874060
[(3R,8R,9S,10S,13R,14R,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124915141
[(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-17-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 18531004
[(3R,8R,9R,10R,13R,14R,17R)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 125034636
[(3R,8S,9R,10R,13S,14R,17S)-17-cyano-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124837838
[(3R,8R,9S,10S,13S,14R,16R,17S)-17-acetyl-10,13,16,17-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124900864

Frequently Asked Questions

What is the IUPAC name of [(8R,9R,10R,13S,14S)-17-acetyloxy-17-ethynyl-2,16-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(8R,9R,10R,13S,14S)-17-acetyloxy-17-ethynyl-2,16-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 87752398) is [(8R,9R,10R,13S,14S)-17-acetyloxy-17-ethynyl-2,16-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(8R,9R,10R,13S,14S)-17-acetyloxy-17-ethynyl-2,16-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(8R,9R,10R,13S,14S)-17-acetyloxy-17-ethynyl-2,16-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is C#CC1(OC(C)=O)C(O)C[C@H]2[C@@H]3CC=C4CC(OC(C)=O)C(O)C[C@]4(C)[C@@H]3CC[C@@]21C.
What is the InChIKey of [(8R,9R,10R,13S,14S)-17-acetyloxy-17-ethynyl-2,16-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is FBVHOGZJFLLKCM-IJLNZJABSA-N. The full InChI is InChI=1S/C25H34O6/c1-6-25(31-15(3)27)22(29)12-19-17-8-7-16-11-21(30-14(2)26)20(28)13-23(16,4)18(17)9-10-24(19,25)5/h1,7,17-22,28-29H,8-13H2,2-5H3/t17-,18-,19+,20?,21?,22?,23+,24+,25?/m1/s1.
What are the key properties of [(8R,9R,10R,13S,14S)-17-acetyloxy-17-ethynyl-2,16-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(8R,9R,10R,13S,14S)-17-acetyloxy-17-ethynyl-2,16-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 430.54 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9R,10R,13S,14S)-17-acetyloxy-17-ethynyl-2,16-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 87752398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).