(1R,16S)-27-(2-hydroxypropan-2-yl)heptacyclo[14.10.1.02,15.04,13.06,11.017,26.019,24]heptacosa-2,4,6,8,10,12,14,17,19,21,23,25-dodecaen-27-ol

C30H24O2 — CID 56965911

IUPAC(1R,16S)-27-(2-hydroxypropan-2-yl)heptacyclo[14.10.1.02,15.04,13.06,11.017,26.019,24]heptacosa-2,4,6,8,10,12,14,17,19,21,23,25-dodecaen-27-ol
SMILESCC(C)(O)C1(O)[C@@H]2c3cc4ccccc4cc3[C@H]1c1cc3cc4ccccc4cc3cc12
InChIInChI=1S/C30H24O2/c1-29(2,31)30(32)27-23-13-19-9-5-6-10-20(19)14-24(23)28(30)26-16-22-12-18-8-4-3-7-17(18)11-21(22)15-25(26)27/h3-16,27-28,31-32H,1-2H3/t27-,28+,30?
InChIKeyOVGVCDMTTIACSZ-SCPSXFHPSA-N
MW416.52 g/mol
LogP6.24
Rot. Bonds1

About (1R,16S)-27-(2-hydroxypropan-2-yl)heptacyclo[14.10.1.02,15.04,13.06,11.017,26.019,24]heptacosa-2,4,6,8,10,12,14,17,19,21,23,25-dodecaen-27-ol

(1R,16S)-27-(2-hydroxypropan-2-yl)heptacyclo[14.10.1.02,15.04,13.06,11.017,26.019,24]heptacosa-2,4,6,8,10,12,14,17,19,21,23,25-dodecaen-27-ol (PubChem CID 56965911) has the molecular formula C30H24O2 and a molecular weight of 416.52 g/mol. Its IUPAC name is (1R,16S)-27-(2-hydroxypropan-2-yl)heptacyclo[14.10.1.02,15.04,13.06,11.017,26.019,24]heptacosa-2,4,6,8,10,12,14,17,19,21,23,25-dodecaen-27-ol.

Molecular Properties

Compound Name(1R,16S)-27-(2-hydroxypropan-2-yl)heptacyclo[14.10.1.02,15.04,13.06,11.017,26.019,24]heptacosa-2,4,6,8,10,12,14,17,19,21,23,25-dodecaen-27-ol
PubChem CID56965911
Molecular FormulaC30H24O2
Molecular Weight416.52 g/mol
Exact Mass416.18
IUPAC Name(1R,16S)-27-(2-hydroxypropan-2-yl)heptacyclo[14.10.1.02,15.04,13.06,11.017,26.019,24]heptacosa-2,4,6,8,10,12,14,17,19,21,23,25-dodecaen-27-ol
SMILESCC(C)(O)C1(O)[C@@H]2c3cc4ccccc4cc3[C@H]1c1cc3cc4ccccc4cc3cc12
InChIInChI=1S/C30H24O2/c1-29(2,31)30(32)27-23-13-19-9-5-6-10-20(19)14-24(23)28(30)26-16-22-12-18-8-4-3-7-17(18)11-21(22)15-25(26)27/h3-16,27-28,31-32H,1-2H3/t27-,28+,30?
InChIKeyOVGVCDMTTIACSZ-SCPSXFHPSA-N
XLogP6.24
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (1R,16S)-27-(2-hydroxypropan-2-yl)heptacyclo[14.10.1.02,15.04,13.06,11.017,26.019,24]heptacosa-2,4,6,8,10,12,14,17,19,21,23,25-dodecaen-27-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

19-Norpregn-4-en-20-yn-17-ol--3-ethyl-19-norpregna-1,3,5(10)-trien-20-yn-17-ol (1/1)
CID 82149
9,9'(Biphenyl-4,4'-diyl)difluoren-9-ol
CID 11733996
[(8R,9S,13S,14S,17R)-17-benzyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
CID 127049550
(9,9'-Bi-9H-fluorene)-9,9'-diol
CID 364755
1,2-Dihydroxy-3-methylcholanthrene
CID 44370
Dibenz(a,e)aceanthrylene-10,11-diol, 10,11-dihydro-, trans-
CID 149515
1,2-Bis(4-methylphenyl)-1,2-dihydro-1,2-acenaphthylenediol
CID 264259
trans-1,2-Dihydrodibenz(a,e)aceanthrylene-1,2-diol
CID 135579
1,9,10-Trihydroxy-9,10-dihydro-3-methylcholanthrene (1-alpha,9-beta,10-alpha)
CID 149859
Ccris 1295
CID 149860
12,13-Dihydro-12,13-dihydroxydibenzo(a,e)fluoranthene
CID 133431
3,4-Dihydro-3,4-dihydroxydibenzo(a,e)fluoranthene
CID 133432

Frequently Asked Questions

What is the IUPAC name of (1R,16S)-27-(2-hydroxypropan-2-yl)heptacyclo[14.10.1.02,15.04,13.06,11.017,26.019,24]heptacosa-2,4,6,8,10,12,14,17,19,21,23,25-dodecaen-27-ol?
The IUPAC name of (1R,16S)-27-(2-hydroxypropan-2-yl)heptacyclo[14.10.1.02,15.04,13.06,11.017,26.019,24]heptacosa-2,4,6,8,10,12,14,17,19,21,23,25-dodecaen-27-ol (CID 56965911) is (1R,16S)-27-(2-hydroxypropan-2-yl)heptacyclo[14.10.1.02,15.04,13.06,11.017,26.019,24]heptacosa-2,4,6,8,10,12,14,17,19,21,23,25-dodecaen-27-ol.
What is the SMILES notation for (1R,16S)-27-(2-hydroxypropan-2-yl)heptacyclo[14.10.1.02,15.04,13.06,11.017,26.019,24]heptacosa-2,4,6,8,10,12,14,17,19,21,23,25-dodecaen-27-ol?
The canonical SMILES for (1R,16S)-27-(2-hydroxypropan-2-yl)heptacyclo[14.10.1.02,15.04,13.06,11.017,26.019,24]heptacosa-2,4,6,8,10,12,14,17,19,21,23,25-dodecaen-27-ol is CC(C)(O)C1(O)[C@@H]2c3cc4ccccc4cc3[C@H]1c1cc3cc4ccccc4cc3cc12.
What is the InChIKey of (1R,16S)-27-(2-hydroxypropan-2-yl)heptacyclo[14.10.1.02,15.04,13.06,11.017,26.019,24]heptacosa-2,4,6,8,10,12,14,17,19,21,23,25-dodecaen-27-ol?
The InChIKey is OVGVCDMTTIACSZ-SCPSXFHPSA-N. The full InChI is InChI=1S/C30H24O2/c1-29(2,31)30(32)27-23-13-19-9-5-6-10-20(19)14-24(23)28(30)26-16-22-12-18-8-4-3-7-17(18)11-21(22)15-25(26)27/h3-16,27-28,31-32H,1-2H3/t27-,28+,30?.
What are the key properties of (1R,16S)-27-(2-hydroxypropan-2-yl)heptacyclo[14.10.1.02,15.04,13.06,11.017,26.019,24]heptacosa-2,4,6,8,10,12,14,17,19,21,23,25-dodecaen-27-ol?
(1R,16S)-27-(2-hydroxypropan-2-yl)heptacyclo[14.10.1.02,15.04,13.06,11.017,26.019,24]heptacosa-2,4,6,8,10,12,14,17,19,21,23,25-dodecaen-27-ol has a molecular weight of 416.52 g/mol, XLogP of 6.24, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,16S)-27-(2-hydroxypropan-2-yl)heptacyclo[14.10.1.02,15.04,13.06,11.017,26.019,24]heptacosa-2,4,6,8,10,12,14,17,19,21,23,25-dodecaen-27-ol is sourced from PubChem (CID 56965911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).