(6R)-6-[(Z)-but-1-enyl]-7-cyclopropylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one

C25H32O — CID 143827800

IUPAC(6R)-6-[(Z)-but-1-enyl]-7-cyclopropylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one
SMILESCC/C=C\[C@@H]1C2CC2C2C3C=CC4=CC(=O)CCC4C3CCC21C1CC1
InChIInChI=1S/C25H32O/c1-2-3-4-23-21-14-22(21)24-20-9-5-15-13-17(26)8-10-18(15)19(20)11-12-25(23,24)16-6-7-16/h3-5,9,13,16,18-24H,2,6-8,10-12,14H2,1H3/b4-3-/t18?,19?,20?,21?,22?,23-,24?,25?/m1/s1
InChIKeyHOCIPJNCICSWRR-IKPNNJKCSA-N
MW348.53 g/mol
LogP5.73
Rot. Bonds3

About (6R)-6-[(Z)-but-1-enyl]-7-cyclopropylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one

(6R)-6-[(Z)-but-1-enyl]-7-cyclopropylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one (PubChem CID 143827800) has the molecular formula C25H32O and a molecular weight of 348.53 g/mol. Its IUPAC name is (6R)-6-[(Z)-but-1-enyl]-7-cyclopropylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one.

Molecular Properties

Compound Name(6R)-6-[(Z)-but-1-enyl]-7-cyclopropylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one
PubChem CID143827800
Molecular FormulaC25H32O
Molecular Weight348.53 g/mol
Exact Mass348.25
IUPAC Name(6R)-6-[(Z)-but-1-enyl]-7-cyclopropylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one
SMILESCC/C=C\[C@@H]1C2CC2C2C3C=CC4=CC(=O)CCC4C3CCC21C1CC1
InChIInChI=1S/C25H32O/c1-2-3-4-23-21-14-22(21)24-20-9-5-15-13-17(26)8-10-18(15)19(20)11-12-25(23,24)16-6-7-16/h3-5,9,13,16,18-24H,2,6-8,10-12,14H2,1H3/b4-3-/t18?,19?,20?,21?,22?,23-,24?,25?/m1/s1
InChIKeyHOCIPJNCICSWRR-IKPNNJKCSA-N
XLogP5.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-ethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene-6-carbonitrile
CID 74389041
17-ethyl-13-methyl-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 177036163
(5S)-7'-ethyl-2-methylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-14'-one
CID 143827768
7,7-dimethyl-8-propyl-3,4,4a,4b,5,6,8,8a-octahydrophenanthren-2-one
CID 70915997
2-[(13R,17R)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetaldehyde
CID 175632081
(3S,5S,6S,7S,11R)-7-ethyl-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one;(3'S,5S,5'S,7'S,11'R)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-14'-one
CID 158209542
(13S)-13-ethylspiro[1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-furan]-2',3-dione
CID 143827580
(8S,9S,10S,13S,14R,17S)-17-hydroxy-13-methyl-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124935692
(5S,7'S)-18'-ethyl-7'-methylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione;(5S,7'S)-7'-methylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-2,14'-dione
CID 160674502
ethane;methane;(9R,13R,17R)-13-methyl-17-[(E)-5-methylhex-2-enyl]-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 145161349
[(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-3-oxo-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22798397
7'-prop-2-enylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-14'-one
CID 89115316

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(Z)-but-1-enyl]-7-cyclopropylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one?
The IUPAC name of (6R)-6-[(Z)-but-1-enyl]-7-cyclopropylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one (CID 143827800) is (6R)-6-[(Z)-but-1-enyl]-7-cyclopropylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one.
What is the SMILES notation for (6R)-6-[(Z)-but-1-enyl]-7-cyclopropylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one?
The canonical SMILES for (6R)-6-[(Z)-but-1-enyl]-7-cyclopropylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one is CC/C=C\[C@@H]1C2CC2C2C3C=CC4=CC(=O)CCC4C3CCC21C1CC1.
What is the InChIKey of (6R)-6-[(Z)-but-1-enyl]-7-cyclopropylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one?
The InChIKey is HOCIPJNCICSWRR-IKPNNJKCSA-N. The full InChI is InChI=1S/C25H32O/c1-2-3-4-23-21-14-22(21)24-20-9-5-15-13-17(26)8-10-18(15)19(20)11-12-25(23,24)16-6-7-16/h3-5,9,13,16,18-24H,2,6-8,10-12,14H2,1H3/b4-3-/t18?,19?,20?,21?,22?,23-,24?,25?/m1/s1.
What are the key properties of (6R)-6-[(Z)-but-1-enyl]-7-cyclopropylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one?
(6R)-6-[(Z)-but-1-enyl]-7-cyclopropylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one has a molecular weight of 348.53 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(Z)-but-1-enyl]-7-cyclopropylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one is sourced from PubChem (CID 143827800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).