(8S,9R,10S,13S,14S)-17-hydroxy-4,6,13,17-tetramethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde

C22H36O2 — CID 88800887

IUPAC(8S,9R,10S,13S,14S)-17-hydroxy-4,6,13,17-tetramethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
SMILESCC1CCC[C@@]2(C=O)C1C(C)C[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(C)O
InChIInChI=1S/C22H36O2/c1-14-6-5-9-22(13-23)18-7-10-20(3)17(8-11-21(20,4)24)16(18)12-15(2)19(14)22/h13-19,24H,5-12H2,1-4H3/t14?,15?,16-,17-,18+,19?,20-,21?,22-/m0/s1
InChIKeyJMLXCHVPGILQCE-HADDEDOMSA-N
MW332.53 g/mol
LogP4.84
Rot. Bonds1

About (8S,9R,10S,13S,14S)-17-hydroxy-4,6,13,17-tetramethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde

(8S,9R,10S,13S,14S)-17-hydroxy-4,6,13,17-tetramethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde (PubChem CID 88800887) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is (8S,9R,10S,13S,14S)-17-hydroxy-4,6,13,17-tetramethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde.

Molecular Properties

Compound Name(8S,9R,10S,13S,14S)-17-hydroxy-4,6,13,17-tetramethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
PubChem CID88800887
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name(8S,9R,10S,13S,14S)-17-hydroxy-4,6,13,17-tetramethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
SMILESCC1CCC[C@@]2(C=O)C1C(C)C[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(C)O
InChIInChI=1S/C22H36O2/c1-14-6-5-9-22(13-23)18-7-10-20(3)17(8-11-21(20,4)24)16(18)12-15(2)19(14)22/h13-19,24H,5-12H2,1-4H3/t14?,15?,16-,17-,18+,19?,20-,21?,22-/m0/s1
InChIKeyJMLXCHVPGILQCE-HADDEDOMSA-N
XLogP4.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.53
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (8S,9R,10S,13S,14S)-17-hydroxy-4,6,13,17-tetramethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,13S,14S)-17-hydroxy-4,6,13,17-tetramethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde?
The IUPAC name of (8S,9R,10S,13S,14S)-17-hydroxy-4,6,13,17-tetramethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde (CID 88800887) is (8S,9R,10S,13S,14S)-17-hydroxy-4,6,13,17-tetramethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde.
What is the SMILES notation for (8S,9R,10S,13S,14S)-17-hydroxy-4,6,13,17-tetramethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde?
The canonical SMILES for (8S,9R,10S,13S,14S)-17-hydroxy-4,6,13,17-tetramethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde is CC1CCC[C@@]2(C=O)C1C(C)C[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(C)O.
What is the InChIKey of (8S,9R,10S,13S,14S)-17-hydroxy-4,6,13,17-tetramethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde?
The InChIKey is JMLXCHVPGILQCE-HADDEDOMSA-N. The full InChI is InChI=1S/C22H36O2/c1-14-6-5-9-22(13-23)18-7-10-20(3)17(8-11-21(20,4)24)16(18)12-15(2)19(14)22/h13-19,24H,5-12H2,1-4H3/t14?,15?,16-,17-,18+,19?,20-,21?,22-/m0/s1.
What are the key properties of (8S,9R,10S,13S,14S)-17-hydroxy-4,6,13,17-tetramethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde?
(8S,9R,10S,13S,14S)-17-hydroxy-4,6,13,17-tetramethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde has a molecular weight of 332.53 g/mol, XLogP of 4.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,13S,14S)-17-hydroxy-4,6,13,17-tetramethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde is sourced from PubChem (CID 88800887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).