(5R,10S,13R,17S)-4,4,10,13-tetramethyl-17-(3-methylpent-2-enyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene

C27H42 — CID 174444676

IUPAC(5R,10S,13R,17S)-4,4,10,13-tetramethyl-17-(3-methylpent-2-enyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene
SMILESCCC(C)=CC[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CCCC(C)(C)[C@H]1CC3
InChIInChI=1S/C27H42/c1-7-19(2)9-10-20-11-13-22-21-12-14-24-25(3,4)16-8-17-27(24,6)23(21)15-18-26(20,22)5/h9,13,20,24H,7-8,10-12,14-18H2,1-6H3/t20-,24+,26+,27+/m0/s1
InChIKeyDKGCUQHUPMNWTC-JGNOEWDTSA-N
MW366.63 g/mol
LogP8.40
Rot. Bonds3

About (5R,10S,13R,17S)-4,4,10,13-tetramethyl-17-(3-methylpent-2-enyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene

(5R,10S,13R,17S)-4,4,10,13-tetramethyl-17-(3-methylpent-2-enyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene (PubChem CID 174444676) has the molecular formula C27H42 and a molecular weight of 366.63 g/mol. Its IUPAC name is (5R,10S,13R,17S)-4,4,10,13-tetramethyl-17-(3-methylpent-2-enyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(5R,10S,13R,17S)-4,4,10,13-tetramethyl-17-(3-methylpent-2-enyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene
PubChem CID174444676
Molecular FormulaC27H42
Molecular Weight366.63 g/mol
Exact Mass366.33
IUPAC Name(5R,10S,13R,17S)-4,4,10,13-tetramethyl-17-(3-methylpent-2-enyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene
SMILESCCC(C)=CC[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CCCC(C)(C)[C@H]1CC3
InChIInChI=1S/C27H42/c1-7-19(2)9-10-20-11-13-22-21-12-14-24-25(3,4)16-8-17-27(24,6)23(21)15-18-26(20,22)5/h9,13,20,24H,7-8,10-12,14-18H2,1-6H3/t20-,24+,26+,27+/m0/s1
InChIKeyDKGCUQHUPMNWTC-JGNOEWDTSA-N
XLogP8.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.63
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (5R,10S,13R,17S)-4,4,10,13-tetramethyl-17-(3-methylpent-2-enyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,10S,13R,17S)-4,4,10,13-tetramethyl-17-(3-methylpent-2-enyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene?
The IUPAC name of (5R,10S,13R,17S)-4,4,10,13-tetramethyl-17-(3-methylpent-2-enyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene (CID 174444676) is (5R,10S,13R,17S)-4,4,10,13-tetramethyl-17-(3-methylpent-2-enyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (5R,10S,13R,17S)-4,4,10,13-tetramethyl-17-(3-methylpent-2-enyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (5R,10S,13R,17S)-4,4,10,13-tetramethyl-17-(3-methylpent-2-enyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene is CCC(C)=CC[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CCCC(C)(C)[C@H]1CC3.
What is the InChIKey of (5R,10S,13R,17S)-4,4,10,13-tetramethyl-17-(3-methylpent-2-enyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene?
The InChIKey is DKGCUQHUPMNWTC-JGNOEWDTSA-N. The full InChI is InChI=1S/C27H42/c1-7-19(2)9-10-20-11-13-22-21-12-14-24-25(3,4)16-8-17-27(24,6)23(21)15-18-26(20,22)5/h9,13,20,24H,7-8,10-12,14-18H2,1-6H3/t20-,24+,26+,27+/m0/s1.
What are the key properties of (5R,10S,13R,17S)-4,4,10,13-tetramethyl-17-(3-methylpent-2-enyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene?
(5R,10S,13R,17S)-4,4,10,13-tetramethyl-17-(3-methylpent-2-enyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene has a molecular weight of 366.63 g/mol, XLogP of 8.40, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10S,13R,17S)-4,4,10,13-tetramethyl-17-(3-methylpent-2-enyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 174444676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).