(8R,9R,10R,13S,14S)-10-[(4-ethyl-1H-phenalen-1-yl)methyl]-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

C34H42O — CID 67870384

IUPAC(8R,9R,10R,13S,14S)-10-[(4-ethyl-1H-phenalen-1-yl)methyl]-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESCCc1ccc2cccc3c2c1C=CC3C[C@]12CCCCC1CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C34H42O/c1-3-22-10-11-23-7-6-9-26-24(12-14-27(22)32(23)26)21-34-19-5-4-8-25(34)13-15-28-29-16-17-31(35)33(29,2)20-18-30(28)34/h6-7,9-12,14,24-25,28-30H,3-5,8,13,15-21H2,1-2H3/t24?,25?,28-,29-,30+,33-,34+/m0/s1
InChIKeyMKKNHVLGZVRTFQ-SBVCAVSRSA-N
MW466.71 g/mol
LogP8.88
Rot. Bonds3

About (8R,9R,10R,13S,14S)-10-[(4-ethyl-1H-phenalen-1-yl)methyl]-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

(8R,9R,10R,13S,14S)-10-[(4-ethyl-1H-phenalen-1-yl)methyl]-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 67870384) has the molecular formula C34H42O and a molecular weight of 466.71 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-10-[(4-ethyl-1H-phenalen-1-yl)methyl]-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-10-[(4-ethyl-1H-phenalen-1-yl)methyl]-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
PubChem CID67870384
Molecular FormulaC34H42O
Molecular Weight466.71 g/mol
Exact Mass466.32
IUPAC Name(8R,9R,10R,13S,14S)-10-[(4-ethyl-1H-phenalen-1-yl)methyl]-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESCCc1ccc2cccc3c2c1C=CC3C[C@]12CCCCC1CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C34H42O/c1-3-22-10-11-23-7-6-9-26-24(12-14-27(22)32(23)26)21-34-19-5-4-8-25(34)13-15-28-29-16-17-31(35)33(29,2)20-18-30(28)34/h6-7,9-12,14,24-25,28-30H,3-5,8,13,15-21H2,1-2H3/t24?,25?,28-,29-,30+,33-,34+/m0/s1
InChIKeyMKKNHVLGZVRTFQ-SBVCAVSRSA-N
XLogP8.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.71
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (8R,9R,10R,13S,14S)-10-[(4-ethyl-1H-phenalen-1-yl)methyl]-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(8R,9S,10R,13S,14S)-10-[(4-ethenylphenyl)methyl]-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 70355292
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7060918
(3S,5S,8R,9S,10S,13S,14S)-10-ethyl-3-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 90346935
(3R,5S,8R,9S,10S,13S,14S)-10-ethyl-3-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 90346915
(5R,8S,9S,10S,13S,14S)-1-fluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 71270794
(8R,9S,10S,13S,14S)-10-ethyl-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 102180568
(8R,10S,13S)-10-ethyl-13-methylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxirane]-17-one
CID 142612869
1,1-dihydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthren-17-one
CID 23498436
(8S,9S,10R,13S,14S)-10-(chloromethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 102180566
10-(ethoxymethyl)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 123795725
(8S,9R,10S,13S,14S)-13-methyl-10-(sulfanylmethyl)-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione
CID 88708557
3-hydroxy-10-(2-hydroxyethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 123495185

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-10-[(4-ethyl-1H-phenalen-1-yl)methyl]-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9R,10R,13S,14S)-10-[(4-ethyl-1H-phenalen-1-yl)methyl]-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (CID 67870384) is (8R,9R,10R,13S,14S)-10-[(4-ethyl-1H-phenalen-1-yl)methyl]-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9R,10R,13S,14S)-10-[(4-ethyl-1H-phenalen-1-yl)methyl]-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9R,10R,13S,14S)-10-[(4-ethyl-1H-phenalen-1-yl)methyl]-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is CCc1ccc2cccc3c2c1C=CC3C[C@]12CCCCC1CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9R,10R,13S,14S)-10-[(4-ethyl-1H-phenalen-1-yl)methyl]-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is MKKNHVLGZVRTFQ-SBVCAVSRSA-N. The full InChI is InChI=1S/C34H42O/c1-3-22-10-11-23-7-6-9-26-24(12-14-27(22)32(23)26)21-34-19-5-4-8-25(34)13-15-28-29-16-17-31(35)33(29,2)20-18-30(28)34/h6-7,9-12,14,24-25,28-30H,3-5,8,13,15-21H2,1-2H3/t24?,25?,28-,29-,30+,33-,34+/m0/s1.
What are the key properties of (8R,9R,10R,13S,14S)-10-[(4-ethyl-1H-phenalen-1-yl)methyl]-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
(8R,9R,10R,13S,14S)-10-[(4-ethyl-1H-phenalen-1-yl)methyl]-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 466.71 g/mol, XLogP of 8.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S)-10-[(4-ethyl-1H-phenalen-1-yl)methyl]-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 67870384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).