(9S,10R,13S,14R,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]

C25H36O4 — CID 71585147

IUPAC(9S,10R,13S,14R,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
SMILESCC1([C@H]2CC[C@H]3C4=CC=C5CC6(CC[C@]5(C)[C@H]4CC[C@]23C)OCCO6)OCCO1
InChIInChI=1S/C25H36O4/c1-22-10-11-25(28-14-15-29-25)16-17(22)4-5-18-19-6-7-21(24(3)26-12-13-27-24)23(19,2)9-8-20(18)22/h4-5,19-21H,6-16H2,1-3H3/t19-,20-,21-,22-,23-/m0/s1
InChIKeyCFZNXPSHLNMZGD-VUBDRERZSA-N
MW400.56 g/mol
LogP4.99
Rot. Bonds1

About (9S,10R,13S,14R,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]

(9S,10R,13S,14R,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] (PubChem CID 71585147) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is (9S,10R,13S,14R,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane].

Molecular Properties

Compound Name(9S,10R,13S,14R,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
PubChem CID71585147
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name(9S,10R,13S,14R,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
SMILESCC1([C@H]2CC[C@H]3C4=CC=C5CC6(CC[C@]5(C)[C@H]4CC[C@]23C)OCCO6)OCCO1
InChIInChI=1S/C25H36O4/c1-22-10-11-25(28-14-15-29-25)16-17(22)4-5-18-19-6-7-21(24(3)26-12-13-27-24)23(19,2)9-8-20(18)22/h4-5,19-21H,6-16H2,1-3H3/t19-,20-,21-,22-,23-/m0/s1
InChIKeyCFZNXPSHLNMZGD-VUBDRERZSA-N
XLogP4.99
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (9S,10R,13S,14R,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] with MolForge

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Related Compounds

(3S,9S,10R,13R,14R,17R)-3,10,13-trimethyl-17-(1-methylcyclopropyl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 59760991
(7S,10S,11S,14R,19S)-6,11,19-trimethyl-2,5,22,25-tetraoxahexacyclo[16.7.1.01,21.07,11.010,15.014,19]hexacosa-15,17-diene
CID 56626389
10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 19070755
(8S,9R,10S,13R,14S,17S)-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-13-prop-2-enylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
CID 58853040
1-[(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]ethanone
CID 151780989
2-[(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-13-yl]acetaldehyde
CID 22817707
2-[(6S,7aS,7bS)-5,5,7b-trimethyl-2,6,7,7a-tetrahydro-1H-cyclobuta[e]inden-6-yl]-2-methyl-1,3-dioxolane
CID 154720140
[(3S,9S,10R,13S,14R,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10970391
(6R)-6-[(9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-1-ol
CID 66816583
(6R)-6-[(9S,10R,13R,14R,17R)-3,3-dihydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one
CID 22818350
(3S,9R,10S,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 67202615
1-[(8R,9S,10R,13S,14R,17R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone
CID 124898831

Frequently Asked Questions

What is the IUPAC name of (9S,10R,13S,14R,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]?
The IUPAC name of (9S,10R,13S,14R,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] (CID 71585147) is (9S,10R,13S,14R,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane].
What is the SMILES notation for (9S,10R,13S,14R,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]?
The canonical SMILES for (9S,10R,13S,14R,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] is CC1([C@H]2CC[C@H]3C4=CC=C5CC6(CC[C@]5(C)[C@H]4CC[C@]23C)OCCO6)OCCO1.
What is the InChIKey of (9S,10R,13S,14R,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]?
The InChIKey is CFZNXPSHLNMZGD-VUBDRERZSA-N. The full InChI is InChI=1S/C25H36O4/c1-22-10-11-25(28-14-15-29-25)16-17(22)4-5-18-19-6-7-21(24(3)26-12-13-27-24)23(19,2)9-8-20(18)22/h4-5,19-21H,6-16H2,1-3H3/t19-,20-,21-,22-,23-/m0/s1.
What are the key properties of (9S,10R,13S,14R,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]?
(9S,10R,13S,14R,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] has a molecular weight of 400.56 g/mol, XLogP of 4.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10R,13S,14R,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] is sourced from PubChem (CID 71585147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).