(8R,9S,13S,14S,17S)-13-methyl-3,17-bis[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-ol

C26H40O3 — CID 15542408

IUPAC(8R,9S,13S,14S,17S)-13-methyl-3,17-bis[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-ol
SMILESCC(C)(C)Oc1ccc2c(c1)C(O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)(C)C)CC[C@@H]12
InChIInChI=1S/C26H40O3/c1-24(2,3)28-16-8-9-17-18-12-13-26(7)21(10-11-23(26)29-25(4,5)6)19(18)15-22(27)20(17)14-16/h8-9,14,18-19,21-23,27H,10-13,15H2,1-7H3/t18-,19-,21+,22?,23+,26+/m1/s1
InChIKeyFIKMOXRORRYRCJ-QYHWJYDRSA-N
MW400.60 g/mol
LogP6.39
Rot. Bonds2

About (8R,9S,13S,14S,17S)-13-methyl-3,17-bis[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-ol

(8R,9S,13S,14S,17S)-13-methyl-3,17-bis[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-ol (PubChem CID 15542408) has the molecular formula C26H40O3 and a molecular weight of 400.60 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-13-methyl-3,17-bis[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-ol.

Molecular Properties

Compound Name(8R,9S,13S,14S,17S)-13-methyl-3,17-bis[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-ol
PubChem CID15542408
Molecular FormulaC26H40O3
Molecular Weight400.60 g/mol
Exact Mass400.30
IUPAC Name(8R,9S,13S,14S,17S)-13-methyl-3,17-bis[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-ol
SMILESCC(C)(C)Oc1ccc2c(c1)C(O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)(C)C)CC[C@@H]12
InChIInChI=1S/C26H40O3/c1-24(2,3)28-16-8-9-17-18-12-13-26(7)21(10-11-23(26)29-25(4,5)6)19(18)15-22(27)20(17)14-16/h8-9,14,18-19,21-23,27H,10-13,15H2,1-7H3/t18-,19-,21+,22?,23+,26+/m1/s1
InChIKeyFIKMOXRORRYRCJ-QYHWJYDRSA-N
XLogP6.39
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.60
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8R,9S,13S,14S,17S)-13-methyl-3,17-bis[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-ol with MolForge

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Related Compounds

(6S,8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6,17-diol
CID 22295750
(6R,8R,9S,13S,14S,17S)-3-methoxy-13-methyl-17-[(2S)-oxan-2-yl]oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-ol
CID 95162639
(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-17-[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 10871617
(4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethyl-8,24-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene
CID 101175565
13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol
CID 622994
(8R,9S,13S,14S,16S,17S)-13,16-dimethyl-3-[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 121384840
(8R,9S,13S,14S,17S)-3,17-bis(2-methoxypropan-2-yloxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 11327890
trimethyl-[[13-methyl-3,6-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]silane
CID 552535
6-[(6R,8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]hexa-2,4-dien-1-ol
CID 86663330
[(6R,8R,9R,13S,14R)-6-(aminooxymethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 70935114
ethane;(6S,8R,13S,17S)-3,6,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 143686604
ethane;(6S,13S,17S)-3,6,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 143686608

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-13-methyl-3,17-bis[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-ol?
The IUPAC name of (8R,9S,13S,14S,17S)-13-methyl-3,17-bis[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-ol (CID 15542408) is (8R,9S,13S,14S,17S)-13-methyl-3,17-bis[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-ol.
What is the SMILES notation for (8R,9S,13S,14S,17S)-13-methyl-3,17-bis[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-ol?
The canonical SMILES for (8R,9S,13S,14S,17S)-13-methyl-3,17-bis[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-ol is CC(C)(C)Oc1ccc2c(c1)C(O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)(C)C)CC[C@@H]12.
What is the InChIKey of (8R,9S,13S,14S,17S)-13-methyl-3,17-bis[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-ol?
The InChIKey is FIKMOXRORRYRCJ-QYHWJYDRSA-N. The full InChI is InChI=1S/C26H40O3/c1-24(2,3)28-16-8-9-17-18-12-13-26(7)21(10-11-23(26)29-25(4,5)6)19(18)15-22(27)20(17)14-16/h8-9,14,18-19,21-23,27H,10-13,15H2,1-7H3/t18-,19-,21+,22?,23+,26+/m1/s1.
What are the key properties of (8R,9S,13S,14S,17S)-13-methyl-3,17-bis[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-ol?
(8R,9S,13S,14S,17S)-13-methyl-3,17-bis[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-ol has a molecular weight of 400.60 g/mol, XLogP of 6.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17S)-13-methyl-3,17-bis[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-ol is sourced from PubChem (CID 15542408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).