(8R,9S,10S,13R,14R,17R)-17-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol

C24H38O4 — CID 70045417

IUPAC(8R,9S,10S,13R,14R,17R)-17-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
SMILESC[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=C/C3OCCO3)CC[C@@]12O
InChIInChI=1S/C24H38O4/c1-22-10-8-18(25)15-17(22)3-5-20-19(22)9-11-23(2)16(7-12-24(20,23)26)4-6-21-27-13-14-28-21/h4,6,16-21,25-26H,3,5,7-15H2,1-2H3/b6-4+/t16-,17?,18?,19-,20+,22-,23+,24+/m0/s1
InChIKeySAEIGPVSIDWUOG-MYVLPVESSA-N
MW390.56 g/mol
LogP4.05
Rot. Bonds2

About (8R,9S,10S,13R,14R,17R)-17-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol

(8R,9S,10S,13R,14R,17R)-17-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol (PubChem CID 70045417) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is (8R,9S,10S,13R,14R,17R)-17-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol.

Molecular Properties

Compound Name(8R,9S,10S,13R,14R,17R)-17-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
PubChem CID70045417
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name(8R,9S,10S,13R,14R,17R)-17-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
SMILESC[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=C/C3OCCO3)CC[C@@]12O
InChIInChI=1S/C24H38O4/c1-22-10-8-18(25)15-17(22)3-5-20-19(22)9-11-23(2)16(7-12-24(20,23)26)4-6-21-27-13-14-28-21/h4,6,16-21,25-26H,3,5,7-15H2,1-2H3/b6-4+/t16-,17?,18?,19-,20+,22-,23+,24+/m0/s1
InChIKeySAEIGPVSIDWUOG-MYVLPVESSA-N
XLogP4.05
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.56
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8R,9S,10S,13R,14R,17R)-17-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol with MolForge

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Related Compounds

(8R,9R,10S,13R,14R)-17-[5-(hydroxyamino)penta-1,3-dienyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 173250501
(8R,9R,10S,13R,14R)-17-methanehydrazonoyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 70048853
2-[(E)-[(2E,4E)-5-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]penta-2,4-dienylidene]amino]-1,1-dimethylguanidine
CID 173249939
(3S,5R,8R,9S,10S,13R,14S,17R)-2-(1,3-dioxolan-2-yl)-10,13-dimethyl-17-prop-1-enyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 67647498
[(E)-[(3S,5R,8R,9S,10S,13R,14S,17S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methylideneamino]urea
CID 70688769
1-(diaminomethylidene)-3-[(E)-[(3S,5R,8R,9S,10S,13R,14S,17S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methylideneamino]guanidine
CID 176524469
(3S,5R,8R,9S,10S,13R,14S,17S)-17-[(E)-3-(dimethylamino)propoxyiminomethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 10812101
(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(E,3Z)-3-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)prop-1-enyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 70045195
methyl N-[(E)-[(3S,5R,8R,9S,10S,13R,14S,17S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methylideneamino]carbamimidothioate
CID 176528017
2-[(8R,9S,10S,13R,14R,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
CID 70047907
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-3-methylideneoxolan-2-one
CID 90674759
1-[[3-[(8R,9R,10S,13R,14R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylprop-2-enylidene]amino]guanidine
CID 176547755

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13R,14R,17R)-17-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol?
The IUPAC name of (8R,9S,10S,13R,14R,17R)-17-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol (CID 70045417) is (8R,9S,10S,13R,14R,17R)-17-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol.
What is the SMILES notation for (8R,9S,10S,13R,14R,17R)-17-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol?
The canonical SMILES for (8R,9S,10S,13R,14R,17R)-17-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol is C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=C/C3OCCO3)CC[C@@]12O.
What is the InChIKey of (8R,9S,10S,13R,14R,17R)-17-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol?
The InChIKey is SAEIGPVSIDWUOG-MYVLPVESSA-N. The full InChI is InChI=1S/C24H38O4/c1-22-10-8-18(25)15-17(22)3-5-20-19(22)9-11-23(2)16(7-12-24(20,23)26)4-6-21-27-13-14-28-21/h4,6,16-21,25-26H,3,5,7-15H2,1-2H3/b6-4+/t16-,17?,18?,19-,20+,22-,23+,24+/m0/s1.
What are the key properties of (8R,9S,10S,13R,14R,17R)-17-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol?
(8R,9S,10S,13R,14R,17R)-17-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol has a molecular weight of 390.56 g/mol, XLogP of 4.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,13R,14R,17R)-17-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol is sourced from PubChem (CID 70045417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).