(5'R,8'S,9'S,10'R,13'R,14'S,17'R)-10',13'-dimethyl-17'-[(2S)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one

C29H48O3 — CID 99566088

IUPAC(5'R,8'S,9'S,10'R,13'R,14'S,17'R)-10',13'-dimethyl-17'-[(2S)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one
SMILESCC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC4(OCCO4)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H48O3/c1-19(2)7-6-8-20(3)23-9-10-24-22-18-29(31-15-16-32-29)26-17-21(30)11-13-28(26,5)25(22)12-14-27(23,24)4/h19-20,22-26H,6-18H2,1-5H3/t20-,22-,23+,24-,25-,26+,27+,28+/m0/s1
InChIKeySFKSZNDXMPANHH-QXMVWNSXSA-N
MW444.70 g/mol
LogP7.03
Rot. Bonds5

About (5'R,8'S,9'S,10'R,13'R,14'S,17'R)-10',13'-dimethyl-17'-[(2S)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one

(5'R,8'S,9'S,10'R,13'R,14'S,17'R)-10',13'-dimethyl-17'-[(2S)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one (PubChem CID 99566088) has the molecular formula C29H48O3 and a molecular weight of 444.70 g/mol. Its IUPAC name is (5'R,8'S,9'S,10'R,13'R,14'S,17'R)-10',13'-dimethyl-17'-[(2S)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one.

Molecular Properties

Compound Name(5'R,8'S,9'S,10'R,13'R,14'S,17'R)-10',13'-dimethyl-17'-[(2S)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one
PubChem CID99566088
Molecular FormulaC29H48O3
Molecular Weight444.70 g/mol
Exact Mass444.36
IUPAC Name(5'R,8'S,9'S,10'R,13'R,14'S,17'R)-10',13'-dimethyl-17'-[(2S)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one
SMILESCC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC4(OCCO4)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H48O3/c1-19(2)7-6-8-20(3)23-9-10-24-22-18-29(31-15-16-32-29)26-17-21(30)11-13-28(26,5)25(22)12-14-27(23,24)4/h19-20,22-26H,6-18H2,1-5H3/t20-,22-,23+,24-,25-,26+,27+,28+/m0/s1
InChIKeySFKSZNDXMPANHH-QXMVWNSXSA-N
XLogP7.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.70
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5'R,8'S,9'S,10'R,13'R,14'S,17'R)-10',13'-dimethyl-17'-[(2S)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one with MolForge

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Related Compounds

(3S,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]spiro[1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,2'-1,3-dioxolane]-3-ol
CID 99566048
(5S,8S,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 125031078
(5S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 45044348
(9S,10S,13R,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 135022242
(5S,10R,13S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 16758054
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
CID 3621406
(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 5284270
(2R,5S,8R,9S,10S,13R,14S,17R)-2-iodo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
CID 101281514
1-[(2R,5S,8S,9R,10S,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-2-yl]ethanone
CID 124914354
10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 145097589
(4S,5S,8S,9R,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162850105
(2R,8R,9S,10S,13R,14S,17R)-2-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 12922210

Frequently Asked Questions

What is the IUPAC name of (5'R,8'S,9'S,10'R,13'R,14'S,17'R)-10',13'-dimethyl-17'-[(2S)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one?
The IUPAC name of (5'R,8'S,9'S,10'R,13'R,14'S,17'R)-10',13'-dimethyl-17'-[(2S)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one (CID 99566088) is (5'R,8'S,9'S,10'R,13'R,14'S,17'R)-10',13'-dimethyl-17'-[(2S)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one.
What is the SMILES notation for (5'R,8'S,9'S,10'R,13'R,14'S,17'R)-10',13'-dimethyl-17'-[(2S)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one?
The canonical SMILES for (5'R,8'S,9'S,10'R,13'R,14'S,17'R)-10',13'-dimethyl-17'-[(2S)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one is CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC4(OCCO4)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (5'R,8'S,9'S,10'R,13'R,14'S,17'R)-10',13'-dimethyl-17'-[(2S)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one?
The InChIKey is SFKSZNDXMPANHH-QXMVWNSXSA-N. The full InChI is InChI=1S/C29H48O3/c1-19(2)7-6-8-20(3)23-9-10-24-22-18-29(31-15-16-32-29)26-17-21(30)11-13-28(26,5)25(22)12-14-27(23,24)4/h19-20,22-26H,6-18H2,1-5H3/t20-,22-,23+,24-,25-,26+,27+,28+/m0/s1.
What are the key properties of (5'R,8'S,9'S,10'R,13'R,14'S,17'R)-10',13'-dimethyl-17'-[(2S)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one?
(5'R,8'S,9'S,10'R,13'R,14'S,17'R)-10',13'-dimethyl-17'-[(2S)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one has a molecular weight of 444.70 g/mol, XLogP of 7.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5'R,8'S,9'S,10'R,13'R,14'S,17'R)-10',13'-dimethyl-17'-[(2S)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one is sourced from PubChem (CID 99566088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).