(2S,3S,5R,6S,10S,13R,17R)-2,3,6,10,13-pentamethyl-17-[(E,2R)-5,6,6,7-tetramethyloct-4-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

C34H60 — CID 58590874

IUPAC(2S,3S,5R,6S,10S,13R,17R)-2,3,6,10,13-pentamethyl-17-[(E,2R)-5,6,6,7-tetramethyloct-4-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESC/C(=C\C[C@@H](C)[C@H]1CCC2C3C[C@H](C)[C@H]4C[C@H](C)[C@@H](C)C[C@]4(C)C3CC[C@@]21C)C(C)(C)C(C)C
InChIInChI=1S/C34H60/c1-21(2)32(8,9)26(7)13-12-22(3)28-14-15-29-27-18-24(5)31-19-23(4)25(6)20-34(31,11)30(27)16-17-33(28,29)10/h13,21-25,27-31H,12,14-20H2,1-11H3/b26-13+/t22-,23+,24+,25+,27?,28-,29?,30?,31-,33-,34-/m1/s1
InChIKeyVCOBDVCAPMMMJE-NSLBWEHJSA-N
MW468.85 g/mol
LogP10.43
Rot. Bonds5

About (2S,3S,5R,6S,10S,13R,17R)-2,3,6,10,13-pentamethyl-17-[(E,2R)-5,6,6,7-tetramethyloct-4-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

(2S,3S,5R,6S,10S,13R,17R)-2,3,6,10,13-pentamethyl-17-[(E,2R)-5,6,6,7-tetramethyloct-4-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 58590874) has the molecular formula C34H60 and a molecular weight of 468.85 g/mol. Its IUPAC name is (2S,3S,5R,6S,10S,13R,17R)-2,3,6,10,13-pentamethyl-17-[(E,2R)-5,6,6,7-tetramethyloct-4-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(2S,3S,5R,6S,10S,13R,17R)-2,3,6,10,13-pentamethyl-17-[(E,2R)-5,6,6,7-tetramethyloct-4-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID58590874
Molecular FormulaC34H60
Molecular Weight468.85 g/mol
Exact Mass468.47
IUPAC Name(2S,3S,5R,6S,10S,13R,17R)-2,3,6,10,13-pentamethyl-17-[(E,2R)-5,6,6,7-tetramethyloct-4-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESC/C(=C\C[C@@H](C)[C@H]1CCC2C3C[C@H](C)[C@H]4C[C@H](C)[C@@H](C)C[C@]4(C)C3CC[C@@]21C)C(C)(C)C(C)C
InChIInChI=1S/C34H60/c1-21(2)32(8,9)26(7)13-12-22(3)28-14-15-29-27-18-24(5)31-19-23(4)25(6)20-34(31,11)30(27)16-17-33(28,29)10/h13,21-25,27-31H,12,14-20H2,1-11H3/b26-13+/t22-,23+,24+,25+,27?,28-,29?,30?,31-,33-,34-/m1/s1
InChIKeyVCOBDVCAPMMMJE-NSLBWEHJSA-N
XLogP10.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.85
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (2S,3S,5R,6S,10S,13R,17R)-2,3,6,10,13-pentamethyl-17-[(E,2R)-5,6,6,7-tetramethyloct-4-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Related Compounds

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
(1S,2R,5R,7R,8R,10S,11S,14R,15R)-2,8,15-trimethyl-14-(6-methylhept-5-en-2-yl)pentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 134906962
10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
CID 13083456
(1S,3R,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 13324959
[(2S,3S,5S,6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3-disulfooxy-17-[(2R,5R)-5,6,6,7-tetramethyloctan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
CID 162887750
tert-butyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 67626765
(3S,5S,6S,10R,13R)-17-[(2R,5S)-6-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 23428176
(1S,2R,5S,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-ol
CID 22794580
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-propan-2-ylhepta-4,6-dien-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-ol
CID 164550770
[10,13-dimethyl-2,3-disulfooxy-17-(5,6,6-trimethylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
CID 3557
(1S,3R,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-6-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 163110236

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R,6S,10S,13R,17R)-2,3,6,10,13-pentamethyl-17-[(E,2R)-5,6,6,7-tetramethyloct-4-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (2S,3S,5R,6S,10S,13R,17R)-2,3,6,10,13-pentamethyl-17-[(E,2R)-5,6,6,7-tetramethyloct-4-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 58590874) is (2S,3S,5R,6S,10S,13R,17R)-2,3,6,10,13-pentamethyl-17-[(E,2R)-5,6,6,7-tetramethyloct-4-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (2S,3S,5R,6S,10S,13R,17R)-2,3,6,10,13-pentamethyl-17-[(E,2R)-5,6,6,7-tetramethyloct-4-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (2S,3S,5R,6S,10S,13R,17R)-2,3,6,10,13-pentamethyl-17-[(E,2R)-5,6,6,7-tetramethyloct-4-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is C/C(=C\C[C@@H](C)[C@H]1CCC2C3C[C@H](C)[C@H]4C[C@H](C)[C@@H](C)C[C@]4(C)C3CC[C@@]21C)C(C)(C)C(C)C.
What is the InChIKey of (2S,3S,5R,6S,10S,13R,17R)-2,3,6,10,13-pentamethyl-17-[(E,2R)-5,6,6,7-tetramethyloct-4-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is VCOBDVCAPMMMJE-NSLBWEHJSA-N. The full InChI is InChI=1S/C34H60/c1-21(2)32(8,9)26(7)13-12-22(3)28-14-15-29-27-18-24(5)31-19-23(4)25(6)20-34(31,11)30(27)16-17-33(28,29)10/h13,21-25,27-31H,12,14-20H2,1-11H3/b26-13+/t22-,23+,24+,25+,27?,28-,29?,30?,31-,33-,34-/m1/s1.
What are the key properties of (2S,3S,5R,6S,10S,13R,17R)-2,3,6,10,13-pentamethyl-17-[(E,2R)-5,6,6,7-tetramethyloct-4-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
(2S,3S,5R,6S,10S,13R,17R)-2,3,6,10,13-pentamethyl-17-[(E,2R)-5,6,6,7-tetramethyloct-4-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 468.85 g/mol, XLogP of 10.43, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R,6S,10S,13R,17R)-2,3,6,10,13-pentamethyl-17-[(E,2R)-5,6,6,7-tetramethyloct-4-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 58590874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).