(2R,4aS,4bR,8S,8aR,10aR)-2,7,7,8-tetramethyl-1,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-ol

C18H32O — CID 155396202

IUPAC(2R,4aS,4bR,8S,8aR,10aR)-2,7,7,8-tetramethyl-1,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-ol
SMILESC[C@H]1[C@@H]2CC[C@@H]3C[C@](C)(O)CC[C@@H]3[C@H]2CCC1(C)C
InChIInChI=1S/C18H32O/c1-12-14-6-5-13-11-18(4,19)10-8-15(13)16(14)7-9-17(12,2)3/h12-16,19H,5-11H2,1-4H3/t12-,13+,14-,15-,16-,18+/m0/s1
InChIKeyBQOMKBSOWRVKFE-SRFBJZQXSA-N
MW264.45 g/mol
LogP4.64
Rot. Bonds

About (2R,4aS,4bR,8S,8aR,10aR)-2,7,7,8-tetramethyl-1,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-ol

(2R,4aS,4bR,8S,8aR,10aR)-2,7,7,8-tetramethyl-1,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-ol (PubChem CID 155396202) has the molecular formula C18H32O and a molecular weight of 264.45 g/mol. Its IUPAC name is (2R,4aS,4bR,8S,8aR,10aR)-2,7,7,8-tetramethyl-1,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-ol.

Molecular Properties

Compound Name(2R,4aS,4bR,8S,8aR,10aR)-2,7,7,8-tetramethyl-1,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-ol
PubChem CID155396202
Molecular FormulaC18H32O
Molecular Weight264.45 g/mol
Exact Mass264.25
IUPAC Name(2R,4aS,4bR,8S,8aR,10aR)-2,7,7,8-tetramethyl-1,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-ol
SMILESC[C@H]1[C@@H]2CC[C@@H]3C[C@](C)(O)CC[C@@H]3[C@H]2CCC1(C)C
InChIInChI=1S/C18H32O/c1-12-14-6-5-13-11-18(4,19)10-8-15(13)16(14)7-9-17(12,2)3/h12-16,19H,5-11H2,1-4H3/t12-,13+,14-,15-,16-,18+/m0/s1
InChIKeyBQOMKBSOWRVKFE-SRFBJZQXSA-N
XLogP4.64
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.45
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (2R,4aS,4bR,8S,8aR,10aR)-2,7,7,8-tetramethyl-1,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-ol with MolForge

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Related Compounds

8-ethyl-2,7-dimethyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-ol
CID 123212756
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-methyl-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 71554285
(3R,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 153422632
(3R,5R,8R,9R,10S,13S,14S,16R)-3-hydroxy-3,13,16-trimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 153418724
(4R,4aS,4bR,6aS,8R,10aS,10bR,12aS)-8-hydroxy-4,8,12a-trimethyl-3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-tetradecahydro-2H-chrysen-1-one
CID 166042184
(2R,4aS,4bR,6aS,7E,10R,10aS,10bR,12aS)-7-ethylidene-2,6a,10-trimethyl-3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-ol
CID 166042233
(3R,5R,8R,9R,13S,14S,17S)-17-(hydroxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163555255
ethane;methane;9,9,10-trimethyl-1,2,3,4,4a,5,6,6a,6b,7,8,10,10a,11,11a,11b-hexadecahydrobenzo[a]fluorene;16,16,17-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecahydrocyclopenta[a]phenanthrene
CID 158533520
(3R,8R,9R,10S,13S,14S,17S)-17-(hydroxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146297452
1-[(1R,2S,5R,7S,10R,11S,13S,14S)-5-hydroxy-5,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]ethanone
CID 155668586
1-[(3R,8R,9R,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one
CID 162747360
1-[(3R,5S,8R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 161359567

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,4bR,8S,8aR,10aR)-2,7,7,8-tetramethyl-1,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-ol?
The IUPAC name of (2R,4aS,4bR,8S,8aR,10aR)-2,7,7,8-tetramethyl-1,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-ol (CID 155396202) is (2R,4aS,4bR,8S,8aR,10aR)-2,7,7,8-tetramethyl-1,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-ol.
What is the SMILES notation for (2R,4aS,4bR,8S,8aR,10aR)-2,7,7,8-tetramethyl-1,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-ol?
The canonical SMILES for (2R,4aS,4bR,8S,8aR,10aR)-2,7,7,8-tetramethyl-1,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-ol is C[C@H]1[C@@H]2CC[C@@H]3C[C@](C)(O)CC[C@@H]3[C@H]2CCC1(C)C.
What is the InChIKey of (2R,4aS,4bR,8S,8aR,10aR)-2,7,7,8-tetramethyl-1,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-ol?
The InChIKey is BQOMKBSOWRVKFE-SRFBJZQXSA-N. The full InChI is InChI=1S/C18H32O/c1-12-14-6-5-13-11-18(4,19)10-8-15(13)16(14)7-9-17(12,2)3/h12-16,19H,5-11H2,1-4H3/t12-,13+,14-,15-,16-,18+/m0/s1.
What are the key properties of (2R,4aS,4bR,8S,8aR,10aR)-2,7,7,8-tetramethyl-1,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-ol?
(2R,4aS,4bR,8S,8aR,10aR)-2,7,7,8-tetramethyl-1,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-ol has a molecular weight of 264.45 g/mol, XLogP of 4.64, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,4bR,8S,8aR,10aR)-2,7,7,8-tetramethyl-1,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-ol is sourced from PubChem (CID 155396202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).