CID 174136496

C39H58BN2O2 — CID 174136496

IUPAC—
SMILESCC1(C)CCC2(C(=O)N[B]C3CCCCCCC3)CC[C@]3(C)C(=CCC4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C39H58BN2O2/c1-34(2)19-21-39(33(44)42-40-27-13-11-9-8-10-12-14-27)22-20-37(6)28(29(39)24-34)15-16-31-36(5)23-26(25-41)32(43)35(3,4)30(36)17-18-38(31,37)7/h15,23,27,29-31H,8-14,16-22,24H2,1-7H3,(H,42,44)/t29-,30-,31?,36-,37+,38+,39?/m0/s1
InChIKeyLGTXUMHSEKEKEE-KGLPPRSZSA-N
MW597.72 g/mol
LogP9.30
Rot. Bonds3

About CID 174136496

CID 174136496 (PubChem CID 174136496) has the molecular formula C39H58BN2O2 and a molecular weight of 597.72 g/mol.

Molecular Properties

Compound NameCID 174136496
PubChem CID174136496
Molecular FormulaC39H58BN2O2
Molecular Weight597.72 g/mol
Exact Mass597.46
IUPAC Name—
SMILESCC1(C)CCC2(C(=O)N[B]C3CCCCCCC3)CC[C@]3(C)C(=CCC4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C39H58BN2O2/c1-34(2)19-21-39(33(44)42-40-27-13-11-9-8-10-12-14-27)22-20-37(6)28(29(39)24-34)15-16-31-36(5)23-26(25-41)32(43)35(3,4)30(36)17-18-38(31,37)7/h15,23,27,29-31H,8-14,16-22,24H2,1-7H3,(H,42,44)/t29-,30-,31?,36-,37+,38+,39?/m0/s1
InChIKeyLGTXUMHSEKEKEE-KGLPPRSZSA-N
XLogP9.30
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.72
LogP ≤ 59.30
H-Bond Donors ≤ 51
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

methyl (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-4a-carboxylate
CID 10743719
(4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3-oxo-5,6,7,8,9,10,12,12a,14,14a-decahydro-4aH-picene-2-carbonitrile
CID 57415069
methyl (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-11-bromo-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-4a-carboxylate
CID 10840295
methyl (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-11-formyl-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-4a-carboxylate
CID 10720020
methyl (1R,2S,5S,15R,16R,21R)-18-cyano-1,2,8,8,16,20,20-heptamethyl-13,19-dioxo-12-azapentacyclo[13.8.0.02,11.05,10.016,21]tricos-17-ene-5-carboxylate
CID 46184213
(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carbonyl azide
CID 173482866
(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-11-hydroxyimino-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylic acid
CID 131846611
(2S)-2-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carbonyl]amino]-3-methylbutanoic acid
CID 45482026
methyl (4aS,6aS,6aS,6bR,8aS,11Z,12aR,14bS)-11-(hydroxymethylidene)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxylate
CID 97311756
methyl (3aS,5aR,5bS,7aS,11aS,13aR,13bR)-5a,5b,10,10,13b-pentamethyl-3-oxo-2,3a,4,5,6,7,8,9,11,11a,13,13a-dodecahydro-1H-cyclopenta[a]chrysene-7a-carboxylate
CID 10598538
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CID 160974801
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 134564881

Frequently Asked Questions

What is the IUPAC name of CID 174136496?
The IUPAC name of CID 174136496 (CID 174136496) is not available.
What is the SMILES notation for CID 174136496?
The canonical SMILES for CID 174136496 is CC1(C)CCC2(C(=O)N[B]C3CCCCCCC3)CC[C@]3(C)C(=CCC4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of CID 174136496?
The InChIKey is LGTXUMHSEKEKEE-KGLPPRSZSA-N. The full InChI is InChI=1S/C39H58BN2O2/c1-34(2)19-21-39(33(44)42-40-27-13-11-9-8-10-12-14-27)22-20-37(6)28(29(39)24-34)15-16-31-36(5)23-26(25-41)32(43)35(3,4)30(36)17-18-38(31,37)7/h15,23,27,29-31H,8-14,16-22,24H2,1-7H3,(H,42,44)/t29-,30-,31?,36-,37+,38+,39?/m0/s1.
What are the key properties of CID 174136496?
CID 174136496 has a molecular weight of 597.72 g/mol, XLogP of 9.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174136496 is sourced from PubChem (CID 174136496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).