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

C30H52O3 — CID 162404952

IUPAC(2'R,5'S,10'S,13'R,14'S,17'R)-2',10',13'-trimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-2'-ol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3CC[C@H]4CC5(OCCO5)[C@](C)(O)C[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C30H52O3/c1-20(2)8-7-9-21(3)24-12-13-25-23-11-10-22-18-30(32-16-17-33-30)29(6,31)19-28(22,5)26(23)14-15-27(24,25)4/h20-26,31H,7-19H2,1-6H3/t21-,22+,23?,24-,25+,26?,27-,28+,29-/m1/s1
InChIKeyKETYYUYRBOAEJJ-CVZXRMTQSA-N
MW460.74 g/mol
LogP7.21
Rot. Bonds5

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

(2'R,5'S,10'S,13'R,14'S,17'R)-2',10',13'-trimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-2'-ol (PubChem CID 162404952) has the molecular formula C30H52O3 and a molecular weight of 460.74 g/mol. Its IUPAC name is (2'R,5'S,10'S,13'R,14'S,17'R)-2',10',13'-trimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-2'-ol.

Molecular Properties

Compound Name(2'R,5'S,10'S,13'R,14'S,17'R)-2',10',13'-trimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-2'-ol
PubChem CID162404952
Molecular FormulaC30H52O3
Molecular Weight460.74 g/mol
Exact Mass460.39
IUPAC Name(2'R,5'S,10'S,13'R,14'S,17'R)-2',10',13'-trimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-2'-ol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3CC[C@H]4CC5(OCCO5)[C@](C)(O)C[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C30H52O3/c1-20(2)8-7-9-21(3)24-12-13-25-23-11-10-22-18-30(32-16-17-33-30)29(6,31)19-28(22,5)26(23)14-15-27(24,25)4/h20-26,31H,7-19H2,1-6H3/t21-,22+,23?,24-,25+,26?,27-,28+,29-/m1/s1
InChIKeyKETYYUYRBOAEJJ-CVZXRMTQSA-N
XLogP7.21
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.74
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(5R,8R,14R)-10,13-dimethyl-17-(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 45048634
(3S,5S)-3,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 154792784
(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'-(6-methylheptan-2-yl)-2'-propan-2-ylidenespiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]
CID 71438275
(5S,8R,9S,10S,13R,14S,17R)-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-3,1'-cyclopropane]
CID 10597040
(8R,9S,10S,13R,14S,17R)-3,3,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 154572986
CID 10795461
CID 10795461
(2S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-ol
CID 12724561
(2R,5S,8R,9S,10S,13R,14S,17R)-2-hydroxy-2,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 10409691
(10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 170909497
CID 102194275
CID 102194275

Frequently Asked Questions

What is the IUPAC name of (2'R,5'S,10'S,13'R,14'S,17'R)-2',10',13'-trimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-2'-ol?
The IUPAC name of (2'R,5'S,10'S,13'R,14'S,17'R)-2',10',13'-trimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-2'-ol (CID 162404952) is (2'R,5'S,10'S,13'R,14'S,17'R)-2',10',13'-trimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-2'-ol.
What is the SMILES notation for (2'R,5'S,10'S,13'R,14'S,17'R)-2',10',13'-trimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-2'-ol?
The canonical SMILES for (2'R,5'S,10'S,13'R,14'S,17'R)-2',10',13'-trimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-2'-ol is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3CC[C@H]4CC5(OCCO5)[C@](C)(O)C[C@]4(C)C3CC[C@]12C.
What is the InChIKey of (2'R,5'S,10'S,13'R,14'S,17'R)-2',10',13'-trimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-2'-ol?
The InChIKey is KETYYUYRBOAEJJ-CVZXRMTQSA-N. The full InChI is InChI=1S/C30H52O3/c1-20(2)8-7-9-21(3)24-12-13-25-23-11-10-22-18-30(32-16-17-33-30)29(6,31)19-28(22,5)26(23)14-15-27(24,25)4/h20-26,31H,7-19H2,1-6H3/t21-,22+,23?,24-,25+,26?,27-,28+,29-/m1/s1.
What are the key properties of (2'R,5'S,10'S,13'R,14'S,17'R)-2',10',13'-trimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-2'-ol?
(2'R,5'S,10'S,13'R,14'S,17'R)-2',10',13'-trimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-2'-ol has a molecular weight of 460.74 g/mol, XLogP of 7.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,5'S,10'S,13'R,14'S,17'R)-2',10',13'-trimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-2'-ol is sourced from PubChem (CID 162404952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).