ethane;1-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone

C27H42N2O2 — CID 163934304

IUPACethane;1-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone
SMILESCC.C[C@@]1(O)CC[C@]2(C)C3=CC[C@]4(C)[C@@H](C(=O)Cn5cccn5)CC[C@H]4[C@@H]3CC[C@@H]2C1
InChIInChI=1S/C25H36N2O2.C2H6/c1-23(29)11-12-24(2)17(15-23)5-6-18-19-7-8-21(25(19,3)10-9-20(18)24)22(28)16-27-14-4-13-26-27;1-2/h4,9,13-14,17-19,21,29H,5-8,10-12,15-16H2,1-3H3;1-2H3/t17-,18+,19+,21-,23-,24+,25+;/m1./s1
InChIKeyRLJHCQKDNHIPLP-HCRHGMKLSA-N
MW426.65 g/mol
LogP5.81
Rot. Bonds3

About ethane;1-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone

ethane;1-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone (PubChem CID 163934304) has the molecular formula C27H42N2O2 and a molecular weight of 426.65 g/mol. Its IUPAC name is ethane;1-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone.

Molecular Properties

Compound Nameethane;1-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone
PubChem CID163934304
Molecular FormulaC27H42N2O2
Molecular Weight426.65 g/mol
Exact Mass426.32
IUPAC Nameethane;1-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone
SMILESCC.C[C@@]1(O)CC[C@]2(C)C3=CC[C@]4(C)[C@@H](C(=O)Cn5cccn5)CC[C@H]4[C@@H]3CC[C@@H]2C1
InChIInChI=1S/C25H36N2O2.C2H6/c1-23(29)11-12-24(2)17(15-23)5-6-18-19-7-8-21(25(19,3)10-9-20(18)24)22(28)16-27-14-4-13-26-27;1-2/h4,9,13-14,17-19,21,29H,5-8,10-12,15-16H2,1-3H3;1-2H3/t17-,18+,19+,21-,23-,24+,25+;/m1./s1
InChIKeyRLJHCQKDNHIPLP-HCRHGMKLSA-N
XLogP5.81
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.65
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;1-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone with MolForge

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Related Compounds

1-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-(3-methyl-1,2,4-triazol-4-yl)ethanone
CID 163701967
1-[(2S,5S,8R,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-1(18)-enyl]-2-(triazol-2-yl)ethanone
CID 166862545
2-(4-ethynylpyrazol-1-yl)-1-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 163704206
(3R,5S,8S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 146522397
1-[(1R,3aR,5aS,6S,10aS)-1-hydroxy-1,5a-dimethyl-2,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]-2-pyrazol-1-ylethanone
CID 165371741
(4R)-4-[(3S,5S,8S,10S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanal
CID 167490049
1-[2-[(2S,5R,6R,8R,11S,12S,15S,16S)-5-hydroxy-6-methoxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-1(18)-enyl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 163789570
1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone
CID 69464289
1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone
CID 122471550
(3S,10S,14S)-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 167490480
1-[(2S,5S,8S,11S,15S,16S)-5-hydroxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-1(18)-enyl]ethanone
CID 146522523
1-[(2S,3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone
CID 121290033

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone?
The IUPAC name of ethane;1-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone (CID 163934304) is ethane;1-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone.
What is the SMILES notation for ethane;1-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone?
The canonical SMILES for ethane;1-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone is CC.C[C@@]1(O)CC[C@]2(C)C3=CC[C@]4(C)[C@@H](C(=O)Cn5cccn5)CC[C@H]4[C@@H]3CC[C@@H]2C1.
What is the InChIKey of ethane;1-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone?
The InChIKey is RLJHCQKDNHIPLP-HCRHGMKLSA-N. The full InChI is InChI=1S/C25H36N2O2.C2H6/c1-23(29)11-12-24(2)17(15-23)5-6-18-19-7-8-21(25(19,3)10-9-20(18)24)22(28)16-27-14-4-13-26-27;1-2/h4,9,13-14,17-19,21,29H,5-8,10-12,15-16H2,1-3H3;1-2H3/t17-,18+,19+,21-,23-,24+,25+;/m1./s1.
What are the key properties of ethane;1-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone?
ethane;1-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone has a molecular weight of 426.65 g/mol, XLogP of 5.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone is sourced from PubChem (CID 163934304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).