3-[(8R,9S,10R,13S,14S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanethial

C22H36O2S — CID 57369046

IUPAC3-[(8R,9S,10R,13S,14S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanethial
SMILESC[C@]12CCC(O)C(CCC=S)C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(O)CC[C@@H]12
InChIInChI=1S/C22H36O2S/c1-21-12-10-19(23)15(4-3-13-25)17(21)6-5-14-16-7-8-20(24)22(16,2)11-9-18(14)21/h13-20,23-24H,3-12H2,1-2H3/t14-,15?,16-,17?,18-,19?,20?,21-,22-/m0/s1
InChIKeyMHNTVBPEBXWYQS-XIVCYIIXSA-N
MW364.60 g/mol
LogP4.76
Rot. Bonds3

About 3-[(8R,9S,10R,13S,14S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanethial

3-[(8R,9S,10R,13S,14S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanethial (PubChem CID 57369046) has the molecular formula C22H36O2S and a molecular weight of 364.60 g/mol. Its IUPAC name is 3-[(8R,9S,10R,13S,14S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanethial.

Molecular Properties

Compound Name3-[(8R,9S,10R,13S,14S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanethial
PubChem CID57369046
Molecular FormulaC22H36O2S
Molecular Weight364.60 g/mol
Exact Mass364.24
IUPAC Name3-[(8R,9S,10R,13S,14S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanethial
SMILESC[C@]12CCC(O)C(CCC=S)C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(O)CC[C@@H]12
InChIInChI=1S/C22H36O2S/c1-21-12-10-19(23)15(4-3-13-25)17(21)6-5-14-16-7-8-20(24)22(16,2)11-9-18(14)21/h13-20,23-24H,3-12H2,1-2H3/t14-,15?,16-,17?,18-,19?,20?,21-,22-/m0/s1
InChIKeyMHNTVBPEBXWYQS-XIVCYIIXSA-N
XLogP4.76
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.60
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[(8R,9S,10R,13S,14S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanethial with MolForge

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Related Compounds

(8R,9R,10R,13S,14S)-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 70359451
(4R,5R,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4,17-diol
CID 15765637
(3R,4R,5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4-propyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 135279676
(1S,2R,6R,9S,10S,13S,14S)-2,14-dimethyl-4-selenatetracyclo[7.7.0.02,6.010,14]hexadecan-13-ol
CID 122361348
(3S,6S,8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol
CID 151314110
(3S,5S,6S,10R,13S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol
CID 59890137
(8R,9S,10R,13S,14S,17S)-2,4-dibromo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 154179210
(3S,5S,8S,9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 124916576
(3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 15818
(5R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 11868970
(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 142201786
(3R,5S,8S,9R,10S,13S,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 124769024

Frequently Asked Questions

What is the IUPAC name of 3-[(8R,9S,10R,13S,14S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanethial?
The IUPAC name of 3-[(8R,9S,10R,13S,14S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanethial (CID 57369046) is 3-[(8R,9S,10R,13S,14S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanethial.
What is the SMILES notation for 3-[(8R,9S,10R,13S,14S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanethial?
The canonical SMILES for 3-[(8R,9S,10R,13S,14S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanethial is C[C@]12CCC(O)C(CCC=S)C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(O)CC[C@@H]12.
What is the InChIKey of 3-[(8R,9S,10R,13S,14S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanethial?
The InChIKey is MHNTVBPEBXWYQS-XIVCYIIXSA-N. The full InChI is InChI=1S/C22H36O2S/c1-21-12-10-19(23)15(4-3-13-25)17(21)6-5-14-16-7-8-20(24)22(16,2)11-9-18(14)21/h13-20,23-24H,3-12H2,1-2H3/t14-,15?,16-,17?,18-,19?,20?,21-,22-/m0/s1.
What are the key properties of 3-[(8R,9S,10R,13S,14S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanethial?
3-[(8R,9S,10R,13S,14S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanethial has a molecular weight of 364.60 g/mol, XLogP of 4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8R,9S,10R,13S,14S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanethial is sourced from PubChem (CID 57369046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).