(E,1S)-1-[(2S)-7-methoxy-1,2-dimethyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]-2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-ol

C30H40O5 — CID 142945020

IUPAC(E,1S)-1-[(2S)-7-methoxy-1,2-dimethyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]-2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-ol
SMILESCOc1ccc2c(c1)CCC1C2CC[C@](C)([C@@H](O)/C(C)=C/c2cc(OC)c(OC)c(OC)c2)C1C
InChIInChI=1S/C30H40O5/c1-18(14-20-15-26(33-5)28(35-7)27(16-20)34-6)29(31)30(3)13-12-25-23(19(30)2)10-8-21-17-22(32-4)9-11-24(21)25/h9,11,14-17,19,23,25,29,31H,8,10,12-13H2,1-7H3/b18-14+/t19?,23?,25?,29-,30-/m0/s1
InChIKeySCKHAQXOBGUUPZ-SRHBOWMPSA-N
MW480.65 g/mol
LogP6.27
Rot. Bonds7

About (E,1S)-1-[(2S)-7-methoxy-1,2-dimethyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]-2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-ol

(E,1S)-1-[(2S)-7-methoxy-1,2-dimethyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]-2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-ol (PubChem CID 142945020) has the molecular formula C30H40O5 and a molecular weight of 480.65 g/mol. Its IUPAC name is (E,1S)-1-[(2S)-7-methoxy-1,2-dimethyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]-2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-ol.

Molecular Properties

Compound Name(E,1S)-1-[(2S)-7-methoxy-1,2-dimethyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]-2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-ol
PubChem CID142945020
Molecular FormulaC30H40O5
Molecular Weight480.65 g/mol
Exact Mass480.29
IUPAC Name(E,1S)-1-[(2S)-7-methoxy-1,2-dimethyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]-2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-ol
SMILESCOc1ccc2c(c1)CCC1C2CC[C@](C)([C@@H](O)/C(C)=C/c2cc(OC)c(OC)c(OC)c2)C1C
InChIInChI=1S/C30H40O5/c1-18(14-20-15-26(33-5)28(35-7)27(16-20)34-6)29(31)30(3)13-12-25-23(19(30)2)10-8-21-17-22(32-4)9-11-24(21)25/h9,11,14-17,19,23,25,29,31H,8,10,12-13H2,1-7H3/b18-14+/t19?,23?,25?,29-,30-/m0/s1
InChIKeySCKHAQXOBGUUPZ-SRHBOWMPSA-N
XLogP6.27
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (E,1S)-1-[(2S)-7-methoxy-1,2-dimethyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]-2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-14-methoxy-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),12,14-trien-6-ol
CID 70991557
(8R,9S,13R,14S,16R,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
CID 101233329
(1R,2R,3R,5R,6R,7S,10S)-14-methoxy-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),12,14-trien-6-ol
CID 14339044
[(13S,17S)-17-hydroxy-13-methyl-16-[(3,4,5-trimethoxyphenyl)methylidene]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
CID 91227252
(8S,9S,13R,14S,17S)-3-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 59630580
[(13S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxyphosphane
CID 144809032
(8S,9S,13R,14R,16R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-ol
CID 124936098
ethane;1-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanol
CID 145003626
(8R,9S,13S,14S)-3,17,17-trimethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 15718548
(8R,9S,13S,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 22796837
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
(8S,13R,14R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59912580

Frequently Asked Questions

What is the IUPAC name of (E,1S)-1-[(2S)-7-methoxy-1,2-dimethyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]-2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-ol?
The IUPAC name of (E,1S)-1-[(2S)-7-methoxy-1,2-dimethyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]-2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-ol (CID 142945020) is (E,1S)-1-[(2S)-7-methoxy-1,2-dimethyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]-2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-ol.
What is the SMILES notation for (E,1S)-1-[(2S)-7-methoxy-1,2-dimethyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]-2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-ol?
The canonical SMILES for (E,1S)-1-[(2S)-7-methoxy-1,2-dimethyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]-2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-ol is COc1ccc2c(c1)CCC1C2CC[C@](C)([C@@H](O)/C(C)=C/c2cc(OC)c(OC)c(OC)c2)C1C.
What is the InChIKey of (E,1S)-1-[(2S)-7-methoxy-1,2-dimethyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]-2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-ol?
The InChIKey is SCKHAQXOBGUUPZ-SRHBOWMPSA-N. The full InChI is InChI=1S/C30H40O5/c1-18(14-20-15-26(33-5)28(35-7)27(16-20)34-6)29(31)30(3)13-12-25-23(19(30)2)10-8-21-17-22(32-4)9-11-24(21)25/h9,11,14-17,19,23,25,29,31H,8,10,12-13H2,1-7H3/b18-14+/t19?,23?,25?,29-,30-/m0/s1.
What are the key properties of (E,1S)-1-[(2S)-7-methoxy-1,2-dimethyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]-2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-ol?
(E,1S)-1-[(2S)-7-methoxy-1,2-dimethyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]-2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-ol has a molecular weight of 480.65 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1S)-1-[(2S)-7-methoxy-1,2-dimethyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]-2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-ol is sourced from PubChem (CID 142945020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).