(13S,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3-methoxy-13-methyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene

C28H42O — CID 98171680

IUPAC(13S,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3-methoxy-13-methyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene
SMILESCOC1=Cc2ccc3c(c2CC1)CC[C@]1(C)[C@@H]3CC[C@@H]1[C@H](C)CC[C@H](C)C(C)C
InChIInChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)26-13-14-27-25-11-9-21-17-22(29-6)10-12-23(21)24(25)15-16-28(26,27)5/h9,11,17-20,26-27H,7-8,10,12-16H2,1-6H3/t19-,20+,26+,27+,28-/m0/s1
InChIKeyHGMNCWQJFNALQH-FXYMSTDBSA-N
MW394.64 g/mol
LogP7.77
Rot. Bonds6

About (13S,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3-methoxy-13-methyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene

(13S,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3-methoxy-13-methyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene (PubChem CID 98171680) has the molecular formula C28H42O and a molecular weight of 394.64 g/mol. Its IUPAC name is (13S,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3-methoxy-13-methyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(13S,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3-methoxy-13-methyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene
PubChem CID98171680
Molecular FormulaC28H42O
Molecular Weight394.64 g/mol
Exact Mass394.32
IUPAC Name(13S,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3-methoxy-13-methyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene
SMILESCOC1=Cc2ccc3c(c2CC1)CC[C@]1(C)[C@@H]3CC[C@@H]1[C@H](C)CC[C@H](C)C(C)C
InChIInChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)26-13-14-27-25-11-9-21-17-22(29-6)10-12-23(21)24(25)15-16-28(26,27)5/h9,11,17-20,26-27H,7-8,10,12-16H2,1-6H3/t19-,20+,26+,27+,28-/m0/s1
InChIKeyHGMNCWQJFNALQH-FXYMSTDBSA-N
XLogP7.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.64
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (13S,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3-methoxy-13-methyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene with MolForge

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Related Compounds

[17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 45044456
(3S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 10619946
[(3R,13S,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 100889173
(3R,3aS,11bS)-3-[(2S,5R)-5,6-dimethylheptan-2-yl]-3a,6-dimethyl-1,2,3,4,5,7,8,9,10,11b-decahydrocyclopenta[a]anthracene
CID 98516235
(1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 68940746
(4E)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-4-propylidene-2,3,3a,5,6,7-hexahydro-1H-indene
CID 142233136
[17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 163028703
(10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one
CID 20847595
(3S,9S,10R,13R,14R,17R)-17-[(5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57378372
(9R,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 141108940
17-(5,6-dimethylheptan-2-yl)-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 143437932
(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 10694621

Frequently Asked Questions

What is the IUPAC name of (13S,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3-methoxy-13-methyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene?
The IUPAC name of (13S,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3-methoxy-13-methyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene (CID 98171680) is (13S,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3-methoxy-13-methyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (13S,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3-methoxy-13-methyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (13S,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3-methoxy-13-methyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene is COC1=Cc2ccc3c(c2CC1)CC[C@]1(C)[C@@H]3CC[C@@H]1[C@H](C)CC[C@H](C)C(C)C.
What is the InChIKey of (13S,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3-methoxy-13-methyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene?
The InChIKey is HGMNCWQJFNALQH-FXYMSTDBSA-N. The full InChI is InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)26-13-14-27-25-11-9-21-17-22(29-6)10-12-23(21)24(25)15-16-28(26,27)5/h9,11,17-20,26-27H,7-8,10,12-16H2,1-6H3/t19-,20+,26+,27+,28-/m0/s1.
What are the key properties of (13S,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3-methoxy-13-methyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene?
(13S,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3-methoxy-13-methyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene has a molecular weight of 394.64 g/mol, XLogP of 7.77, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3-methoxy-13-methyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 98171680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).