CID 54767335

C32H40O6 — CID 54767335

IUPAC—
SMILESC=C1CCO[C@]12CC[C@H]1[C@@H]3CC[C@@]4(O)CC5(CCC4=C3C(c3ccc(C(=O)OC)cc3)C[C@@]12C)OCCO5
InChIInChI=1S/C32H40O6/c1-20-11-15-38-32(20)14-10-25-23-8-12-30(34)19-31(36-16-17-37-31)13-9-26(30)27(23)24(18-29(25,32)2)21-4-6-22(7-5-21)28(33)35-3/h4-7,23-25,34H,1,8-19H2,2-3H3/t23-,24?,25-,29-,30+,32+/m0/s1
InChIKeySGIRJVLCAFZGPL-NHTNYYSFSA-N
MW520.67 g/mol
LogP5.46
Rot. Bonds2

About CID 54767335

CID 54767335 (PubChem CID 54767335) has the molecular formula C32H40O6 and a molecular weight of 520.67 g/mol.

Molecular Properties

Compound NameCID 54767335
PubChem CID54767335
Molecular FormulaC32H40O6
Molecular Weight520.67 g/mol
Exact Mass520.28
IUPAC Name—
SMILESC=C1CCO[C@]12CC[C@H]1[C@@H]3CC[C@@]4(O)CC5(CCC4=C3C(c3ccc(C(=O)OC)cc3)C[C@@]12C)OCCO5
InChIInChI=1S/C32H40O6/c1-20-11-15-38-32(20)14-10-25-23-8-12-30(34)19-31(36-16-17-37-31)13-9-26(30)27(23)24(18-29(25,32)2)21-4-6-22(7-5-21)28(33)35-3/h4-7,23-25,34H,1,8-19H2,2-3H3/t23-,24?,25-,29-,30+,32+/m0/s1
InChIKeySGIRJVLCAFZGPL-NHTNYYSFSA-N
XLogP5.46
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

cyclopropyl-[4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-13'-methyl-17'-prop-1-ynylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methanone
CID 71236801
(5'R,8'S,11'R,13'S,14'S)-11'-(4-cyclopropylphenyl)-17'-(hydroxymethyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
CID 177277196
1-[4-[5',17'-dihydroxy-5,5,13'-trimethyl-17'-(sulfanylmethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]ethanone
CID 123533638
(5'R,8'S,11'S,13'S,14'S,17'S)-11'-[4-(dimethylamino)phenyl]-13'-methyl-17'-prop-1-ynylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
CID 40872454
(1'S,2'S,4'S,6'S,7'S,9'R,16'R)-9'-[4-(dimethylamino)phenyl]-6'-methoxy-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-10-ene]-16'-ol
CID 67832457
(5'R,11'R,13'S,17'R)-11'-[4-[cyclopropyl(hydroxy)methyl]phenyl]-13'-methyl-17'-prop-1-enylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
CID 71243777
2-[(5'R,8'S,11'R,13'S,14'S,17'R)-11'-[4-(dimethylamino)phenyl]-5',17'-dihydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]acetonitrile
CID 14301386
(5'R,8'S,11'R,13'S,14'S)-11'-(4-cyclopropylphenyl)-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 122554735
(5'R,8'S,11'R,13'S,14'S,17'S)-13'-methyl-11'-[4-(oxan-2-yloxy)phenyl]-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
CID 89089568
(1'S,2'S,4'S,6'S,7'S,9'R,16'R)-6'-ethoxy-9'-(4-methoxyphenyl)-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-10-ene]-16'-ol
CID 67832491
(11'R,13'S)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)-11'-(4-prop-1-en-2-ylphenyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
CID 88985335
(8S,11R,13S,14S,17R)-11-(4-acetylphenyl)-13-methyl-3'-methylidenespiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one;methane
CID 158784137

Frequently Asked Questions

What is the IUPAC name of CID 54767335?
The IUPAC name of CID 54767335 (CID 54767335) is not available.
What is the SMILES notation for CID 54767335?
The canonical SMILES for CID 54767335 is C=C1CCO[C@]12CC[C@H]1[C@@H]3CC[C@@]4(O)CC5(CCC4=C3C(c3ccc(C(=O)OC)cc3)C[C@@]12C)OCCO5.
What is the InChIKey of CID 54767335?
The InChIKey is SGIRJVLCAFZGPL-NHTNYYSFSA-N. The full InChI is InChI=1S/C32H40O6/c1-20-11-15-38-32(20)14-10-25-23-8-12-30(34)19-31(36-16-17-37-31)13-9-26(30)27(23)24(18-29(25,32)2)21-4-6-22(7-5-21)28(33)35-3/h4-7,23-25,34H,1,8-19H2,2-3H3/t23-,24?,25-,29-,30+,32+/m0/s1.
What are the key properties of CID 54767335?
CID 54767335 has a molecular weight of 520.67 g/mol, XLogP of 5.46, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 54767335 is sourced from PubChem (CID 54767335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).