(5S,5'R,8R,9S,9'R,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-3,7'-6,8-dioxatricyclo[7.3.0.01,5]dodecane]

C36H60O2 — CID 10392089

IUPAC(5S,5'R,8R,9S,9'R,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-3,7'-6,8-dioxatricyclo[7.3.0.01,5]dodecane]
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC5(CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1CCCC12CCC[C@H]2O5
InChIInChI=1S/C36H60O2/c1-24(2)9-6-10-25(3)28-15-16-29-27-14-13-26-23-36(22-21-33(26,4)30(27)17-20-34(28,29)5)37-31-11-7-18-35(31)19-8-12-32(35)38-36/h24-32H,6-23H2,1-5H3/t25-,26+,27+,28-,29+,30+,31-,32-,33+,34-,35?/m1/s1
InChIKeySODMKSOBGFXDHT-SAVARJRASA-N
MW524.87 g/mol
LogP9.94
Rot. Bonds5

About (5S,5'R,8R,9S,9'R,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-3,7'-6,8-dioxatricyclo[7.3.0.01,5]dodecane]

(5S,5'R,8R,9S,9'R,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-3,7'-6,8-dioxatricyclo[7.3.0.01,5]dodecane] (PubChem CID 10392089) has the molecular formula C36H60O2 and a molecular weight of 524.87 g/mol. Its IUPAC name is (5S,5'R,8R,9S,9'R,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-3,7'-6,8-dioxatricyclo[7.3.0.01,5]dodecane].

Molecular Properties

Compound Name(5S,5'R,8R,9S,9'R,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-3,7'-6,8-dioxatricyclo[7.3.0.01,5]dodecane]
PubChem CID10392089
Molecular FormulaC36H60O2
Molecular Weight524.87 g/mol
Exact Mass524.46
IUPAC Name(5S,5'R,8R,9S,9'R,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-3,7'-6,8-dioxatricyclo[7.3.0.01,5]dodecane]
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC5(CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1CCCC12CCC[C@H]2O5
InChIInChI=1S/C36H60O2/c1-24(2)9-6-10-25(3)28-15-16-29-27-14-13-26-23-36(22-21-33(26,4)30(27)17-20-34(28,29)5)37-31-11-7-18-35(31)19-8-12-32(35)38-36/h24-32H,6-23H2,1-5H3/t25-,26+,27+,28-,29+,30+,31-,32-,33+,34-,35?/m1/s1
InChIKeySODMKSOBGFXDHT-SAVARJRASA-N
XLogP9.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.87
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (5S,5'R,8R,9S,9'R,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-3,7'-6,8-dioxatricyclo[7.3.0.01,5]dodecane] with MolForge

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Related Compounds

CID 10795461
CID 10795461
(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
(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
(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
(10S,13R)-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]phenanthrene
CID 166052269
(5S,8R,9S,10S,13R,14R,17S)-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]phenanthrene
CID 91873736
(10R,13S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 6431239
(3R,5S,8R,9S,10S,13R,14R,17S)-3-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-nitroso-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 125032589
3-chloro-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-nitroso-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 4219939
(8R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]tetracyclo[9.7.0.02,8.012,16]octadecane
CID 45044383
(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methane
CID 174413492

Frequently Asked Questions

What is the IUPAC name of (5S,5'R,8R,9S,9'R,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-3,7'-6,8-dioxatricyclo[7.3.0.01,5]dodecane]?
The IUPAC name of (5S,5'R,8R,9S,9'R,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-3,7'-6,8-dioxatricyclo[7.3.0.01,5]dodecane] (CID 10392089) is (5S,5'R,8R,9S,9'R,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-3,7'-6,8-dioxatricyclo[7.3.0.01,5]dodecane].
What is the SMILES notation for (5S,5'R,8R,9S,9'R,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-3,7'-6,8-dioxatricyclo[7.3.0.01,5]dodecane]?
The canonical SMILES for (5S,5'R,8R,9S,9'R,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-3,7'-6,8-dioxatricyclo[7.3.0.01,5]dodecane] is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC5(CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1CCCC12CCC[C@H]2O5.
What is the InChIKey of (5S,5'R,8R,9S,9'R,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-3,7'-6,8-dioxatricyclo[7.3.0.01,5]dodecane]?
The InChIKey is SODMKSOBGFXDHT-SAVARJRASA-N. The full InChI is InChI=1S/C36H60O2/c1-24(2)9-6-10-25(3)28-15-16-29-27-14-13-26-23-36(22-21-33(26,4)30(27)17-20-34(28,29)5)37-31-11-7-18-35(31)19-8-12-32(35)38-36/h24-32H,6-23H2,1-5H3/t25-,26+,27+,28-,29+,30+,31-,32-,33+,34-,35?/m1/s1.
What are the key properties of (5S,5'R,8R,9S,9'R,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-3,7'-6,8-dioxatricyclo[7.3.0.01,5]dodecane]?
(5S,5'R,8R,9S,9'R,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-3,7'-6,8-dioxatricyclo[7.3.0.01,5]dodecane] has a molecular weight of 524.87 g/mol, XLogP of 9.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5'R,8R,9S,9'R,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-3,7'-6,8-dioxatricyclo[7.3.0.01,5]dodecane] is sourced from PubChem (CID 10392089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).