CID 154675666

C27H46BO2 — CID 154675666

IUPAC—
SMILESCCCCC([B][C@@H]1C[C@H]2[C@]3(C)CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O)CC
InChIInChI=1S/C27H46BO2/c1-6-8-9-19(7-2)28-21-17-23-26(4)13-10-18-16-20(29)11-14-25(18,3)22(26)12-15-27(23,5)24(21)30/h18-23,29H,6-17H2,1-5H3/t18-,19?,20-,21+,22+,23-,25-,26+,27-/m0/s1
InChIKeyPYIQPUOIYQLKDD-QDRGORLXSA-N
MW413.48 g/mol
LogP6.84
Rot. Bonds6

About CID 154675666

CID 154675666 (PubChem CID 154675666) has the molecular formula C27H46BO2 and a molecular weight of 413.48 g/mol.

Molecular Properties

Compound NameCID 154675666
PubChem CID154675666
Molecular FormulaC27H46BO2
Molecular Weight413.48 g/mol
Exact Mass413.36
IUPAC Name—
SMILESCCCCC([B][C@@H]1C[C@H]2[C@]3(C)CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O)CC
InChIInChI=1S/C27H46BO2/c1-6-8-9-19(7-2)28-21-17-23-26(4)13-10-18-16-20(29)11-14-25(18,3)22(26)12-15-27(23,5)24(21)30/h18-23,29H,6-17H2,1-5H3/t18-,19?,20-,21+,22+,23-,25-,26+,27-/m0/s1
InChIKeyPYIQPUOIYQLKDD-QDRGORLXSA-N
XLogP6.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.48
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,5S,8S,9R,10S,13R,14R,17R)-17-[(2R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,8-diol
CID 10047661
(3S,8S,10S,13S,17R)-8,17-diamino-10,13-dimethyl-17-[(2S)-2-nitrosooctan-2-yl]-2,3,4,5,6,7,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 121382604
(4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-6a,6b,9,9,12a,14b-hexamethyl-2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a-hexadecahydro-1H-picen-3-ol
CID 101248968
3-[(3S,5R,9R,10S,13R,14R,17S)-3,8-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 71307371
ethane;(10S,13S)-17-[(1S)-1-hydroxyheptyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145098045
3-[(1R,4R,6S,9S,10R,13R,14S)-6-hydroxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one
CID 162883288
(3R,10S,13S,16R)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 53481634
(3S,5S,9R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-15-one
CID 70292293
(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-one
CID 22296516
(1aR,3aR,5S,7bS)-1a,3a,5,7b-tetramethyl-1b,2,3,5,6,7,7a,8,9,9a-decahydro-1H-cyclopropa[a]phenanthren-4-one
CID 10492588
(4R)-4-[(3R,5S,7S,8R,9R,10S,13R,14R)-3,7-dihydroxy-8,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 170205105
(3S,8R,9S,10S,13S,14S,16R)-16-fluoro-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 54320264

Frequently Asked Questions

What is the IUPAC name of CID 154675666?
The IUPAC name of CID 154675666 (CID 154675666) is not available.
What is the SMILES notation for CID 154675666?
The canonical SMILES for CID 154675666 is CCCCC([B][C@@H]1C[C@H]2[C@]3(C)CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O)CC.
What is the InChIKey of CID 154675666?
The InChIKey is PYIQPUOIYQLKDD-QDRGORLXSA-N. The full InChI is InChI=1S/C27H46BO2/c1-6-8-9-19(7-2)28-21-17-23-26(4)13-10-18-16-20(29)11-14-25(18,3)22(26)12-15-27(23,5)24(21)30/h18-23,29H,6-17H2,1-5H3/t18-,19?,20-,21+,22+,23-,25-,26+,27-/m0/s1.
What are the key properties of CID 154675666?
CID 154675666 has a molecular weight of 413.48 g/mol, XLogP of 6.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154675666 is sourced from PubChem (CID 154675666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).