CID 158932675

C90H155B2O3- — CID 158932675

IUPAC—
SMILESCC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3.CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3.CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3.[B][BH3-]
InChIInChI=1S/C30H52O.2C30H50O.B2H3/c3*1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7;1-2/h20-22,25-26,31H,9-19H2,1-8H3;2*10,21-22,25-26,31H,9,11-19H2,1-8H3;1H3/q;;;-1/t3*21-,22-,25?,26+,28-,29-,30+;/m111./s1
InChIKeyVJBAMZGTADWSEW-RDANHMKBSA-N
MW1306.85 g/mol
LogP23.95
Rot. Bonds13

About CID 158932675

CID 158932675 (PubChem CID 158932675) has the molecular formula C90H155B2O3- and a molecular weight of 1306.85 g/mol.

Molecular Properties

Compound NameCID 158932675
PubChem CID158932675
Molecular FormulaC90H155B2O3-
Molecular Weight1306.85 g/mol
Exact Mass1306.22
IUPAC Name—
SMILESCC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3.CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3.CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3.[B][BH3-]
InChIInChI=1S/C30H52O.2C30H50O.B2H3/c3*1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7;1-2/h20-22,25-26,31H,9-19H2,1-8H3;2*10,21-22,25-26,31H,9,11-19H2,1-8H3;1H3/q;;;-1/t3*21-,22-,25?,26+,28-,29-,30+;/m111./s1
InChIKeyVJBAMZGTADWSEW-RDANHMKBSA-N
XLogP23.95
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001306.85
LogP ≤ 523.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,5R,10R,13R,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 124903226
(14R)-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 71196171
(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 66605770
(3R,5R,10R,13R,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125029616
(3S,5R,14R)-4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 6428675
(3R,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162901433
4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 537069
(3S,10S,13R,14R)-4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 6708537
(3R,5R,10S,13S,14S,17S)-17-[(Z,2S)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 10411111
(E,6R)-6-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 5317502
(Z)-6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid
CID 131752823
(10S,13S,14R,17R)-3-bromo-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 22849762

Frequently Asked Questions

What is the IUPAC name of CID 158932675?
The IUPAC name of CID 158932675 (CID 158932675) is not available.
What is the SMILES notation for CID 158932675?
The canonical SMILES for CID 158932675 is CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3.CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3.CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3.[B][BH3-].
What is the InChIKey of CID 158932675?
The InChIKey is VJBAMZGTADWSEW-RDANHMKBSA-N. The full InChI is InChI=1S/C30H52O.2C30H50O.B2H3/c3*1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7;1-2/h20-22,25-26,31H,9-19H2,1-8H3;2*10,21-22,25-26,31H,9,11-19H2,1-8H3;1H3/q;;;-1/t3*21-,22-,25?,26+,28-,29-,30+;/m111./s1.
What are the key properties of CID 158932675?
CID 158932675 has a molecular weight of 1306.85 g/mol, XLogP of 23.95, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158932675 is sourced from PubChem (CID 158932675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).