(3S,5R,8R,9R,10R,11R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-11-phenylmethoxyspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]

C30H44O5 — CID 56953665

IUPAC(3S,5R,8R,9R,10R,11R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-11-phenylmethoxyspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]
SMILESCOCO[C@H]1CC[C@]2(C)[C@H](CC[C@H]3[C@H]2[C@H](OCc2ccccc2)C[C@]2(C)[C@@H]3CCC23OCCO3)C1
InChIInChI=1S/C30H44O5/c1-28-13-11-23(33-20-31-3)17-22(28)9-10-24-25-12-14-30(34-15-16-35-30)29(25,2)18-26(27(24)28)32-19-21-7-5-4-6-8-21/h4-8,22-27H,9-20H2,1-3H3/t22-,23+,24-,25-,26-,27+,28-,29-/m1/s1
InChIKeyPCHASGIYSBLMHP-PZMSGMBASA-N
MW484.68 g/mol
LogP5.96
Rot. Bonds6

About (3S,5R,8R,9R,10R,11R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-11-phenylmethoxyspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]

(3S,5R,8R,9R,10R,11R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-11-phenylmethoxyspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane] (PubChem CID 56953665) has the molecular formula C30H44O5 and a molecular weight of 484.68 g/mol. Its IUPAC name is (3S,5R,8R,9R,10R,11R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-11-phenylmethoxyspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane].

Molecular Properties

Compound Name(3S,5R,8R,9R,10R,11R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-11-phenylmethoxyspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]
PubChem CID56953665
Molecular FormulaC30H44O5
Molecular Weight484.68 g/mol
Exact Mass484.32
IUPAC Name(3S,5R,8R,9R,10R,11R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-11-phenylmethoxyspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]
SMILESCOCO[C@H]1CC[C@]2(C)[C@H](CC[C@H]3[C@H]2[C@H](OCc2ccccc2)C[C@]2(C)[C@@H]3CCC23OCCO3)C1
InChIInChI=1S/C30H44O5/c1-28-13-11-23(33-20-31-3)17-22(28)9-10-24-25-12-14-30(34-15-16-35-30)29(25,2)18-26(27(24)28)32-19-21-7-5-4-6-8-21/h4-8,22-27H,9-20H2,1-3H3/t22-,23+,24-,25-,26-,27+,28-,29-/m1/s1
InChIKeyPCHASGIYSBLMHP-PZMSGMBASA-N
XLogP5.96
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3S,5R,8R,9R,10R,11R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-11-phenylmethoxyspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane] with MolForge

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Related Compounds

(10R,13S)-10,13-dimethyl-11-phenylmethoxyspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 54042297
(3S,5S,8S,9S,10S,13S,14R,17S)-10,13-dimethyl-3-phenylmethoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 11868913
(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-3-propoxyspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]
CID 11164777
(3S,5R,8S,9R,10S,13S,14S)-10,13-dimethyl-3-phenylmethoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 163042279
(3S,5S,10S,13S)-10,13-dimethyl-3-phenylmethoxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 2754169
[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-11-methoxy-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanol
CID 86731984
(3R,5S,8S,9S,10S,11S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-ol
CID 86731981
(3R,5S,8S,9S,10S,11R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-phenylmethoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-ol
CID 11167846
1-[(3R,5S,8S,9S,10S,11S,13R,14S,17S)-17-(hydroxymethyl)-11-methoxy-3-(methoxymethoxy)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone
CID 126511507
[17-(2-hydroxyacetyl)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
CID 118159865
1-[10,13-dimethyl-3,11-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-phenylmethoxy-2-trimethylsilyloxyethanimine
CID 552639
(3R,3aR,3bR,5aS,7S,9aS,9bS,11aS)-7-(methoxymethoxy)-9a,11a-dimethyl-3-(4-methylpent-1-ynyl)-3a,3b,4,5,5a,6,7,8,9,9b,10,11-dodecahydro-3H-naphtho[2,1-e][2]benzofuran-1-one
CID 11732472

Frequently Asked Questions

What is the IUPAC name of (3S,5R,8R,9R,10R,11R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-11-phenylmethoxyspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]?
The IUPAC name of (3S,5R,8R,9R,10R,11R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-11-phenylmethoxyspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane] (CID 56953665) is (3S,5R,8R,9R,10R,11R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-11-phenylmethoxyspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane].
What is the SMILES notation for (3S,5R,8R,9R,10R,11R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-11-phenylmethoxyspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]?
The canonical SMILES for (3S,5R,8R,9R,10R,11R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-11-phenylmethoxyspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane] is COCO[C@H]1CC[C@]2(C)[C@H](CC[C@H]3[C@H]2[C@H](OCc2ccccc2)C[C@]2(C)[C@@H]3CCC23OCCO3)C1.
What is the InChIKey of (3S,5R,8R,9R,10R,11R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-11-phenylmethoxyspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]?
The InChIKey is PCHASGIYSBLMHP-PZMSGMBASA-N. The full InChI is InChI=1S/C30H44O5/c1-28-13-11-23(33-20-31-3)17-22(28)9-10-24-25-12-14-30(34-15-16-35-30)29(25,2)18-26(27(24)28)32-19-21-7-5-4-6-8-21/h4-8,22-27H,9-20H2,1-3H3/t22-,23+,24-,25-,26-,27+,28-,29-/m1/s1.
What are the key properties of (3S,5R,8R,9R,10R,11R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-11-phenylmethoxyspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]?
(3S,5R,8R,9R,10R,11R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-11-phenylmethoxyspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane] has a molecular weight of 484.68 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8R,9R,10R,11R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-11-phenylmethoxyspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane] is sourced from PubChem (CID 56953665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).