CID 70657823

C26H33NO3 — CID 70657823

IUPAC—
SMILESCC12CC(C#N)=C(O)C3(CC=CC3)C1=CCC1[C@@H]2CCC2(C)[C@H]1CCC21OCCO1
InChIInChI=1S/C26H33NO3/c1-23-15-17(16-27)22(28)25(9-3-4-10-25)21(23)6-5-18-19(23)7-11-24(2)20(18)8-12-26(24)29-13-14-30-26/h3-4,6,18-20,28H,5,7-15H2,1-2H3/t18?,19-,20-,23?,24?/m0/s1
InChIKeyUYWZRWKCCXOSOU-VVNPLHCPSA-N
MW407.55 g/mol
LogP5.58
Rot. Bonds

About CID 70657823

CID 70657823 (PubChem CID 70657823) has the molecular formula C26H33NO3 and a molecular weight of 407.55 g/mol.

Molecular Properties

Compound NameCID 70657823
PubChem CID70657823
Molecular FormulaC26H33NO3
Molecular Weight407.55 g/mol
Exact Mass407.25
IUPAC Name—
SMILESCC12CC(C#N)=C(O)C3(CC=CC3)C1=CCC1[C@@H]2CCC2(C)[C@H]1CCC21OCCO1
InChIInChI=1S/C26H33NO3/c1-23-15-17(16-27)22(28)25(9-3-4-10-25)21(23)6-5-18-19(23)7-11-24(2)20(18)8-12-26(24)29-13-14-30-26/h3-4,6,18-20,28H,5,7-15H2,1-2H3/t18?,19-,20-,23?,24?/m0/s1
InChIKeyUYWZRWKCCXOSOU-VVNPLHCPSA-N
XLogP5.58
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.55
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 59202724
(8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-4,4,10,13,17-pentamethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile
CID 70524641
CID 118650146
CID 118650146
(8S,9R,10S,13R,14R)-4,4,10,13-tetramethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-one
CID 124912186
(3S,8R,10R,13S,14S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 146888028
(8S,9R,10S,13R,14R)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]
CID 125027740
17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile
CID 3782755
(3R,8R,9S,10S,13R,14R)-3-chloro-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]
CID 11867973
CID 13370497
CID 13370497
2-[(8S,9S,10R,13S,14S,17R)-17-(carboxymethyl)-2-cyano-4,4,10,13,17-pentamethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of CID 70657823?
The IUPAC name of CID 70657823 (CID 70657823) is not available.
What is the SMILES notation for CID 70657823?
The canonical SMILES for CID 70657823 is CC12CC(C#N)=C(O)C3(CC=CC3)C1=CCC1[C@@H]2CCC2(C)[C@H]1CCC21OCCO1.
What is the InChIKey of CID 70657823?
The InChIKey is UYWZRWKCCXOSOU-VVNPLHCPSA-N. The full InChI is InChI=1S/C26H33NO3/c1-23-15-17(16-27)22(28)25(9-3-4-10-25)21(23)6-5-18-19(23)7-11-24(2)20(18)8-12-26(24)29-13-14-30-26/h3-4,6,18-20,28H,5,7-15H2,1-2H3/t18?,19-,20-,23?,24?/m0/s1.
What are the key properties of CID 70657823?
CID 70657823 has a molecular weight of 407.55 g/mol, XLogP of 5.58, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70657823 is sourced from PubChem (CID 70657823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).