(8S,11R,13S,14S)-13-methyl-11-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one

C30H36O5 — CID 71236743

IUPAC(8S,11R,13S,14S)-13-methyl-11-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
SMILESCC1(c2ccc([C@H]3C[C@]4(C)C(=O)CC[C@H]4[C@@H]4CCC5=CC6(CCC5=C43)OCCO6)cc2)OCCO1
InChIInChI=1S/C30H36O5/c1-28-18-24(19-3-6-21(7-4-19)29(2)32-13-14-33-29)27-22-11-12-30(34-15-16-35-30)17-20(22)5-8-23(27)25(28)9-10-26(28)31/h3-4,6-7,17,23-25H,5,8-16,18H2,1-2H3/t23-,24+,25-,28-/m0/s1
InChIKeyDUUNRAGVVLNXPA-GIBNYFNHSA-N
MW476.61 g/mol
LogP5.55
Rot. Bonds2

About (8S,11R,13S,14S)-13-methyl-11-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one

(8S,11R,13S,14S)-13-methyl-11-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one (PubChem CID 71236743) has the molecular formula C30H36O5 and a molecular weight of 476.61 g/mol. Its IUPAC name is (8S,11R,13S,14S)-13-methyl-11-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one.

Molecular Properties

Compound Name(8S,11R,13S,14S)-13-methyl-11-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
PubChem CID71236743
Molecular FormulaC30H36O5
Molecular Weight476.61 g/mol
Exact Mass476.26
IUPAC Name(8S,11R,13S,14S)-13-methyl-11-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
SMILESCC1(c2ccc([C@H]3C[C@]4(C)C(=O)CC[C@H]4[C@@H]4CCC5=CC6(CCC5=C43)OCCO6)cc2)OCCO1
InChIInChI=1S/C30H36O5/c1-28-18-24(19-3-6-21(7-4-19)29(2)32-13-14-33-29)27-22-11-12-30(34-15-16-35-30)17-20(22)5-8-23(27)25(28)9-10-26(28)31/h3-4,6-7,17,23-25H,5,8-16,18H2,1-2H3/t23-,24+,25-,28-/m0/s1
InChIKeyDUUNRAGVVLNXPA-GIBNYFNHSA-N
XLogP5.55
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.61
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (8S,11R,13S,14S)-13-methyl-11-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(11R,13S)-13-methyl-11-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 71241692
(13R)-11,12-dihydroxy-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 58952614
(8S,11R,13S)-11-(4-dimethoxyphosphorylphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 143531191
(8S,11R,13S,14S)-11-(4-dimethoxyphosphorylphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 59204353
(8S,11R,13S,14S)-11-[4-(2-hydroxyethoxy)phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 10525399
(8S,11R,13S,14S)-11-(4-diphenoxyphosphorylphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 59204333
13-methyl-11-(4-methylsulfanylphenyl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 145160715
(5'R,8'S,11'R,13'S,14'S)-11'-(4-cyclopropylphenyl)-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 122554735
(8S,11R,13S,14S)-11-[4-(2-bromoethoxy)phenyl]-4-chloro-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 11060216
(5'R,13'S)-5'-hydroxy-11'-[4-(hydroxymethyl)phenyl]-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 134583140
(5'S,8'S,11'R,13'S,14'R)-11'-[4-(dimethylamino)phenyl]-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 131698774
(5'R,8'S,13'S,14'S)-11'-(4-cyclopropylsulfanylphenyl)-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 172546187

Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S)-13-methyl-11-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
The IUPAC name of (8S,11R,13S,14S)-13-methyl-11-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one (CID 71236743) is (8S,11R,13S,14S)-13-methyl-11-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one.
What is the SMILES notation for (8S,11R,13S,14S)-13-methyl-11-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
The canonical SMILES for (8S,11R,13S,14S)-13-methyl-11-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one is CC1(c2ccc([C@H]3C[C@]4(C)C(=O)CC[C@H]4[C@@H]4CCC5=CC6(CCC5=C43)OCCO6)cc2)OCCO1.
What is the InChIKey of (8S,11R,13S,14S)-13-methyl-11-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
The InChIKey is DUUNRAGVVLNXPA-GIBNYFNHSA-N. The full InChI is InChI=1S/C30H36O5/c1-28-18-24(19-3-6-21(7-4-19)29(2)32-13-14-33-29)27-22-11-12-30(34-15-16-35-30)17-20(22)5-8-23(27)25(28)9-10-26(28)31/h3-4,6-7,17,23-25H,5,8-16,18H2,1-2H3/t23-,24+,25-,28-/m0/s1.
What are the key properties of (8S,11R,13S,14S)-13-methyl-11-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
(8S,11R,13S,14S)-13-methyl-11-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one has a molecular weight of 476.61 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14S)-13-methyl-11-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one is sourced from PubChem (CID 71236743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).