methyl 4-[(3S,5R,6R,8R,9S,10S,13S,14S)-3-hydroxy-3,6,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoate

C26H42O3 — CID 155082591

IUPACmethyl 4-[(3S,5R,6R,8R,9S,10S,13S,14S)-3-hydroxy-3,6,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoate
SMILESCOC(=O)CCCC1=CC[C@H]2[C@@H]3C[C@@H](C)[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H42O3/c1-17-15-19-20-10-9-18(7-6-8-23(27)29-5)25(20,3)12-11-21(19)26(4)14-13-24(2,28)16-22(17)26/h9,17,19-22,28H,6-8,10-16H2,1-5H3/t17-,19+,20+,21+,22-,24+,25-,26-/m1/s1
InChIKeyDNFASEDKYCJFFX-IJVRCSOLSA-N
MW402.62 g/mol
LogP5.91
Rot. Bonds4

About methyl 4-[(3S,5R,6R,8R,9S,10S,13S,14S)-3-hydroxy-3,6,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoate

methyl 4-[(3S,5R,6R,8R,9S,10S,13S,14S)-3-hydroxy-3,6,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoate (PubChem CID 155082591) has the molecular formula C26H42O3 and a molecular weight of 402.62 g/mol. Its IUPAC name is methyl 4-[(3S,5R,6R,8R,9S,10S,13S,14S)-3-hydroxy-3,6,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3S,5R,6R,8R,9S,10S,13S,14S)-3-hydroxy-3,6,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoate
PubChem CID155082591
Molecular FormulaC26H42O3
Molecular Weight402.62 g/mol
Exact Mass402.31
IUPAC Namemethyl 4-[(3S,5R,6R,8R,9S,10S,13S,14S)-3-hydroxy-3,6,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoate
SMILESCOC(=O)CCCC1=CC[C@H]2[C@@H]3C[C@@H](C)[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H42O3/c1-17-15-19-20-10-9-18(7-6-8-23(27)29-5)25(20,3)12-11-21(19)26(4)14-13-24(2,28)16-22(17)26/h9,17,19-22,28H,6-8,10-16H2,1-5H3/t17-,19+,20+,21+,22-,24+,25-,26-/m1/s1
InChIKeyDNFASEDKYCJFFX-IJVRCSOLSA-N
XLogP5.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-[(3S,5R,6R,8R,9S,10S,13S,14S)-3-hydroxy-3,6,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoate with MolForge

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Related Compounds

methyl (4R)-4-[(3S,5R,6R,8R,9S,10S,13S,14S)-3-hydroxy-3,6,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 89434152
methyl 5-[(3S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 145230510
methyl 4-(3,6,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
CID 23540045
methyl 4-[(3R,5S,6S)-3,6,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 58666296
methyl 5-[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-3-ethyl-3-hydroxy-10,13,16-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexanoate
CID 167490669
4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-(2,2,5-trimethyl-3H-indol-1-yl)butan-1-one;methanol
CID 167509964
methyl 4-[8-acetyloxy-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]butanoate
CID 545691
methyl (4R)-4-[(3R,6S,10R,13R)-6-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 158313933
17-ethyl-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
CID 123815227
methyl (6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate
CID 69410887
17-butyl-13-methyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 22958127
2-[(1S,2S,5S,9S,10S,13S,15R)-15-hydroxy-5,15-dimethyl-6-pentacyclo[11.4.1.01,13.02,10.05,9]octadec-6-enyl]acetyl bromide
CID 155385209

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S,5R,6R,8R,9S,10S,13S,14S)-3-hydroxy-3,6,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoate?
The IUPAC name of methyl 4-[(3S,5R,6R,8R,9S,10S,13S,14S)-3-hydroxy-3,6,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoate (CID 155082591) is methyl 4-[(3S,5R,6R,8R,9S,10S,13S,14S)-3-hydroxy-3,6,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoate.
What is the SMILES notation for methyl 4-[(3S,5R,6R,8R,9S,10S,13S,14S)-3-hydroxy-3,6,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoate?
The canonical SMILES for methyl 4-[(3S,5R,6R,8R,9S,10S,13S,14S)-3-hydroxy-3,6,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoate is COC(=O)CCCC1=CC[C@H]2[C@@H]3C[C@@H](C)[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of methyl 4-[(3S,5R,6R,8R,9S,10S,13S,14S)-3-hydroxy-3,6,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoate?
The InChIKey is DNFASEDKYCJFFX-IJVRCSOLSA-N. The full InChI is InChI=1S/C26H42O3/c1-17-15-19-20-10-9-18(7-6-8-23(27)29-5)25(20,3)12-11-21(19)26(4)14-13-24(2,28)16-22(17)26/h9,17,19-22,28H,6-8,10-16H2,1-5H3/t17-,19+,20+,21+,22-,24+,25-,26-/m1/s1.
What are the key properties of methyl 4-[(3S,5R,6R,8R,9S,10S,13S,14S)-3-hydroxy-3,6,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoate?
methyl 4-[(3S,5R,6R,8R,9S,10S,13S,14S)-3-hydroxy-3,6,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoate has a molecular weight of 402.62 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S,5R,6R,8R,9S,10S,13S,14S)-3-hydroxy-3,6,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoate is sourced from PubChem (CID 155082591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).