(4bR,8aS,10R)-4b-(hydroxymethyl)-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,10-diol

C20H30O3 — CID 101274446

IUPAC(4bR,8aS,10R)-4b-(hydroxymethyl)-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,10-diol
SMILESCC(C)c1cc2c(cc1O)[C@@]1(CO)CCCC(C)(C)[C@@H]1C[C@H]2O
InChIInChI=1S/C20H30O3/c1-12(2)13-8-14-15(9-16(13)22)20(11-21)7-5-6-19(3,4)18(20)10-17(14)23/h8-9,12,17-18,21-23H,5-7,10-11H2,1-4H3/t17-,18+,20+/m1/s1
InChIKeyMNMRBYHDUZJXFI-HBFSDRIKSA-N
MW318.46 g/mol
LogP4.01
Rot. Bonds2

About (4bR,8aS,10R)-4b-(hydroxymethyl)-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,10-diol

(4bR,8aS,10R)-4b-(hydroxymethyl)-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,10-diol (PubChem CID 101274446) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (4bR,8aS,10R)-4b-(hydroxymethyl)-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,10-diol.

Molecular Properties

Compound Name(4bR,8aS,10R)-4b-(hydroxymethyl)-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,10-diol
PubChem CID101274446
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(4bR,8aS,10R)-4b-(hydroxymethyl)-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,10-diol
SMILESCC(C)c1cc2c(cc1O)[C@@]1(CO)CCCC(C)(C)[C@@H]1C[C@H]2O
InChIInChI=1S/C20H30O3/c1-12(2)13-8-14-15(9-16(13)22)20(11-21)7-5-6-19(3,4)18(20)10-17(14)23/h8-9,12,17-18,21-23H,5-7,10-11H2,1-4H3/t17-,18+,20+/m1/s1
InChIKeyMNMRBYHDUZJXFI-HBFSDRIKSA-N
XLogP4.01
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (4bR,8aS,10R)-4b-(hydroxymethyl)-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,10-diol with MolForge

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Related Compounds

(4aR,10aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 162958652
(4S)-4-butyl-3,4-dimethyl-7-propan-2-yl-2,3-dihydro-1H-naphthalene-1,6-diol
CID 134298310
(4aS,10aS)-6,10-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 11771477
(2S,4aS,9S)-9-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol
CID 145196060
6-hydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 162860786
(4bR,8aR)-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
CID 163016901
8-(aminomethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-ol
CID 142041469
(1R,8S)-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
CID 6324890
1-(hydroxymethyl)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol
CID 154243004
(4bS,8aS,9R)-9-(hydroxymethyl)-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-fluorene-3,4-diol
CID 50905108
5-methyl-13-propan-2-yl-7,9-dioxapentacyclo[8.6.2.01,8.05,17.011,16]octadeca-11,13,15-trien-14-ol
CID 75576695
(4bR,8aS)-4b-(hydroxymethyl)-2-[(2S)-1-hydroxypropan-2-yl]-8,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-diol
CID 162956023

Frequently Asked Questions

What is the IUPAC name of (4bR,8aS,10R)-4b-(hydroxymethyl)-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,10-diol?
The IUPAC name of (4bR,8aS,10R)-4b-(hydroxymethyl)-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,10-diol (CID 101274446) is (4bR,8aS,10R)-4b-(hydroxymethyl)-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,10-diol.
What is the SMILES notation for (4bR,8aS,10R)-4b-(hydroxymethyl)-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,10-diol?
The canonical SMILES for (4bR,8aS,10R)-4b-(hydroxymethyl)-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,10-diol is CC(C)c1cc2c(cc1O)[C@@]1(CO)CCCC(C)(C)[C@@H]1C[C@H]2O.
What is the InChIKey of (4bR,8aS,10R)-4b-(hydroxymethyl)-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,10-diol?
The InChIKey is MNMRBYHDUZJXFI-HBFSDRIKSA-N. The full InChI is InChI=1S/C20H30O3/c1-12(2)13-8-14-15(9-16(13)22)20(11-21)7-5-6-19(3,4)18(20)10-17(14)23/h8-9,12,17-18,21-23H,5-7,10-11H2,1-4H3/t17-,18+,20+/m1/s1.
What are the key properties of (4bR,8aS,10R)-4b-(hydroxymethyl)-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,10-diol?
(4bR,8aS,10R)-4b-(hydroxymethyl)-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,10-diol has a molecular weight of 318.46 g/mol, XLogP of 4.01, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4bR,8aS,10R)-4b-(hydroxymethyl)-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,10-diol is sourced from PubChem (CID 101274446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).