(1S,3S,9S,10R,13S,14S)-17-ethyl-3-(4-ethyl-4-hydroxyhex-2-enoxy)-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-1,3-diol

C29H44O4 — CID 54237116

IUPAC(1S,3S,9S,10R,13S,14S)-17-ethyl-3-(4-ethyl-4-hydroxyhex-2-enoxy)-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-1,3-diol
SMILESCCC1=CC[C@H]2C3=CC=C4C[C@](O)(OCC=CC(O)(CC)CC)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H44O4/c1-6-20-11-13-23-22-12-10-21-18-29(32,33-17-9-15-28(31,7-2)8-3)19-25(30)27(21,5)24(22)14-16-26(20,23)4/h9-12,15,23-25,30-32H,6-8,13-14,16-19H2,1-5H3/t23-,24-,25-,26+,27-,29-/m0/s1
InChIKeyQNITXVMFVORRMD-BZRLWTRBSA-N
MW456.67 g/mol
LogP5.60
Rot. Bonds7

About (1S,3S,9S,10R,13S,14S)-17-ethyl-3-(4-ethyl-4-hydroxyhex-2-enoxy)-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-1,3-diol

(1S,3S,9S,10R,13S,14S)-17-ethyl-3-(4-ethyl-4-hydroxyhex-2-enoxy)-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-1,3-diol (PubChem CID 54237116) has the molecular formula C29H44O4 and a molecular weight of 456.67 g/mol. Its IUPAC name is (1S,3S,9S,10R,13S,14S)-17-ethyl-3-(4-ethyl-4-hydroxyhex-2-enoxy)-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-1,3-diol.

Molecular Properties

Compound Name(1S,3S,9S,10R,13S,14S)-17-ethyl-3-(4-ethyl-4-hydroxyhex-2-enoxy)-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-1,3-diol
PubChem CID54237116
Molecular FormulaC29H44O4
Molecular Weight456.67 g/mol
Exact Mass456.32
IUPAC Name(1S,3S,9S,10R,13S,14S)-17-ethyl-3-(4-ethyl-4-hydroxyhex-2-enoxy)-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-1,3-diol
SMILESCCC1=CC[C@H]2C3=CC=C4C[C@](O)(OCC=CC(O)(CC)CC)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H44O4/c1-6-20-11-13-23-22-12-10-21-18-29(32,33-17-9-15-28(31,7-2)8-3)19-25(30)27(21,5)24(22)14-16-26(20,23)4/h9-12,15,23-25,30-32H,6-8,13-14,16-19H2,1-5H3/t23-,24-,25-,26+,27-,29-/m0/s1
InChIKeyQNITXVMFVORRMD-BZRLWTRBSA-N
XLogP5.60
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.67
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol
CID 91496769
[6-[[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-ethylhex-4-en-3-yl]oxy-triethylsilane
CID 54244789
(1S,3R,9S,10R,13S,14S)-17-[(1R)-1-[(Z)-4-hydroxy-4-methylpent-2-enoxy]ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 70008400
(1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[1-[(E)-4-ethyl-4-hydroxyhex-2-enyl]sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70008415
phenyl [(1S,3S,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfanylformate
CID 54283872
[6-[[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-ethylhex-4-yn-3-yl]oxy-triethylsilane
CID 54484443
(1S,3R,10R,13S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 143477251
(1S,3R,10R,13S)-17-[(2S)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 59116710
(1S,3R,9S,10R,13S,14S)-17-[(1S)-1-(2-hydroxy-2-methylpropyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 12019522
(1S,3R,9S,10R,13S,14S)-17-[(1R)-1-(4-hydroxy-4-methylpent-2-ynoxy)ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 22959788
(1S,3R,9S,10R,13S,14S)-17-[(1S)-1-(4-hydroxy-4-methylpent-2-ynoxy)ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 22959808
trans-(1S,3S)-5-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1-[(2S,3S)-2-hydroxy-3-methylpentoxy]-4-methylidenecyclohexane-1,3-diol
CID 91051196

Frequently Asked Questions

What is the IUPAC name of (1S,3S,9S,10R,13S,14S)-17-ethyl-3-(4-ethyl-4-hydroxyhex-2-enoxy)-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-1,3-diol?
The IUPAC name of (1S,3S,9S,10R,13S,14S)-17-ethyl-3-(4-ethyl-4-hydroxyhex-2-enoxy)-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-1,3-diol (CID 54237116) is (1S,3S,9S,10R,13S,14S)-17-ethyl-3-(4-ethyl-4-hydroxyhex-2-enoxy)-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-1,3-diol.
What is the SMILES notation for (1S,3S,9S,10R,13S,14S)-17-ethyl-3-(4-ethyl-4-hydroxyhex-2-enoxy)-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-1,3-diol?
The canonical SMILES for (1S,3S,9S,10R,13S,14S)-17-ethyl-3-(4-ethyl-4-hydroxyhex-2-enoxy)-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-1,3-diol is CCC1=CC[C@H]2C3=CC=C4C[C@](O)(OCC=CC(O)(CC)CC)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,3S,9S,10R,13S,14S)-17-ethyl-3-(4-ethyl-4-hydroxyhex-2-enoxy)-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-1,3-diol?
The InChIKey is QNITXVMFVORRMD-BZRLWTRBSA-N. The full InChI is InChI=1S/C29H44O4/c1-6-20-11-13-23-22-12-10-21-18-29(32,33-17-9-15-28(31,7-2)8-3)19-25(30)27(21,5)24(22)14-16-26(20,23)4/h9-12,15,23-25,30-32H,6-8,13-14,16-19H2,1-5H3/t23-,24-,25-,26+,27-,29-/m0/s1.
What are the key properties of (1S,3S,9S,10R,13S,14S)-17-ethyl-3-(4-ethyl-4-hydroxyhex-2-enoxy)-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-1,3-diol?
(1S,3S,9S,10R,13S,14S)-17-ethyl-3-(4-ethyl-4-hydroxyhex-2-enoxy)-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-1,3-diol has a molecular weight of 456.67 g/mol, XLogP of 5.60, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,9S,10R,13S,14S)-17-ethyl-3-(4-ethyl-4-hydroxyhex-2-enoxy)-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-1,3-diol is sourced from PubChem (CID 54237116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).