(4bR,8aS,10S)-3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-4-ol

C22H34O3 — CID 162899517

IUPAC(4bR,8aS,10S)-3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-4-ol
SMILESCOc1c(C(C)C)cc2c(c1O)[C@]1(C)CCCC(C)(C)[C@@H]1C[C@@H]2OC
InChIInChI=1S/C22H34O3/c1-13(2)14-11-15-16(24-6)12-17-21(3,4)9-8-10-22(17,5)18(15)19(23)20(14)25-7/h11,13,16-17,23H,8-10,12H2,1-7H3/t16-,17-,22+/m0/s1
InChIKeyKEQVPNIOSICVBG-PNLZDCPESA-N
MW346.51 g/mol
LogP5.70
Rot. Bonds3

About (4bR,8aS,10S)-3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-4-ol

(4bR,8aS,10S)-3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-4-ol (PubChem CID 162899517) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is (4bR,8aS,10S)-3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-4-ol.

Molecular Properties

Compound Name(4bR,8aS,10S)-3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-4-ol
PubChem CID162899517
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name(4bR,8aS,10S)-3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-4-ol
SMILESCOc1c(C(C)C)cc2c(c1O)[C@]1(C)CCCC(C)(C)[C@@H]1C[C@@H]2OC
InChIInChI=1S/C22H34O3/c1-13(2)14-11-15-16(24-6)12-17-21(3,4)9-8-10-22(17,5)18(15)19(23)20(14)25-7/h11,13,16-17,23H,8-10,12H2,1-7H3/t16-,17-,22+/m0/s1
InChIKeyKEQVPNIOSICVBG-PNLZDCPESA-N
XLogP5.70
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4bR,8aS,10S)-3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-4-ol with MolForge

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Related Compounds

(4bS,8aR,10S)-3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-4-ol
CID 162899516
3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,9-diol
CID 74376445
(4bS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-4-ol
CID 5319391
(4bS,8aS)-3-hydroxy-4-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,10-tetrahydro-5H-phenanthren-9-one
CID 169218692
(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
[(4bS,8aS)-4-acetyloxy-4b,8,8-trimethyl-10-oxo-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-yl] acetate
CID 11003905
(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
2-[[(4bS,8aS)-4-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]oxane-3,4,5-triol
CID 163049871
(1R,8R,10R,12S)-4-methoxy-11,11-dimethyl-5-propan-2-yl-13-oxatetracyclo[10.2.2.01,10.02,7]hexadeca-2,4,6-triene-3,8,12-triol
CID 100927424
methyl (1R,4aS,10aR)-5,6-dimethoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 11731845
methyl (1S,4aS,10aR)-5-hydroxy-8-methoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 10904845
(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

Frequently Asked Questions

What is the IUPAC name of (4bR,8aS,10S)-3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-4-ol?
The IUPAC name of (4bR,8aS,10S)-3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-4-ol (CID 162899517) is (4bR,8aS,10S)-3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-4-ol.
What is the SMILES notation for (4bR,8aS,10S)-3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-4-ol?
The canonical SMILES for (4bR,8aS,10S)-3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-4-ol is COc1c(C(C)C)cc2c(c1O)[C@]1(C)CCCC(C)(C)[C@@H]1C[C@@H]2OC.
What is the InChIKey of (4bR,8aS,10S)-3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-4-ol?
The InChIKey is KEQVPNIOSICVBG-PNLZDCPESA-N. The full InChI is InChI=1S/C22H34O3/c1-13(2)14-11-15-16(24-6)12-17-21(3,4)9-8-10-22(17,5)18(15)19(23)20(14)25-7/h11,13,16-17,23H,8-10,12H2,1-7H3/t16-,17-,22+/m0/s1.
What are the key properties of (4bR,8aS,10S)-3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-4-ol?
(4bR,8aS,10S)-3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-4-ol has a molecular weight of 346.51 g/mol, XLogP of 5.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4bR,8aS,10S)-3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-4-ol is sourced from PubChem (CID 162899517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).