prop-2-enyl (4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7,12-dioxo-3-pentoxy-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C32H50O5 — CID 70351366

IUPACprop-2-enyl (4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7,12-dioxo-3-pentoxy-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESC=CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)CC4C[C@H](OCCCCC)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIInChI=1S/C32H50O5/c1-6-8-9-17-36-23-14-15-31(4)22(18-23)19-27(33)30-25-12-11-24(32(25,5)28(34)20-26(30)31)21(3)10-13-29(35)37-16-7-2/h7,21-26,30H,2,6,8-20H2,1,3-5H3/t21-,22?,23-,24-,25+,26+,30+,31+,32-/m1/s1
InChIKeyRGISHUFCOYRIIT-IITKEUHRSA-N
MW514.75 g/mol
LogP6.72
Rot. Bonds11

About prop-2-enyl (4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7,12-dioxo-3-pentoxy-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

prop-2-enyl (4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7,12-dioxo-3-pentoxy-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 70351366) has the molecular formula C32H50O5 and a molecular weight of 514.75 g/mol. Its IUPAC name is prop-2-enyl (4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7,12-dioxo-3-pentoxy-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Nameprop-2-enyl (4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7,12-dioxo-3-pentoxy-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID70351366
Molecular FormulaC32H50O5
Molecular Weight514.75 g/mol
Exact Mass514.37
IUPAC Nameprop-2-enyl (4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7,12-dioxo-3-pentoxy-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESC=CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)CC4C[C@H](OCCCCC)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIInChI=1S/C32H50O5/c1-6-8-9-17-36-23-14-15-31(4)22(18-23)19-27(33)30-25-12-11-24(32(25,5)28(34)20-26(30)31)21(3)10-13-29(35)37-16-7-2/h7,21-26,30H,2,6,8-20H2,1,3-5H3/t21-,22?,23-,24-,25+,26+,30+,31+,32-/m1/s1
InChIKeyRGISHUFCOYRIIT-IITKEUHRSA-N
XLogP6.72
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.75
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze prop-2-enyl (4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7,12-dioxo-3-pentoxy-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Related Compounds

methyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-ethoxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 101008785
methyl (4S)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-ethoxycarbonyloxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 99573106
methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 94858196
3-[(4R)-4-[(9S,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonic acid
CID 90206077
methyl (4R)-4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 45044705
ethyl (4R)-4-[(3R,10S,13R)-10,13-dimethyl-3-(oxan-2-yloxy)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 121431658
(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 5284120
(4R)-4-[(5S,8R,9R,10S,13R,14R,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 11875975
4-[(10R,13S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 58844147
2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoroethanesulfonic acid
CID 76654050
methyl (4R)-4-[(1S,2S,8R,11R,12S,15R,16R)-2,16-dimethyl-6,10,17-trioxo-5-azatetracyclo[9.7.0.02,8.012,16]octadecan-15-yl]pentanoate
CID 53359929
(4R)-4-[(5R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 11870434

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7,12-dioxo-3-pentoxy-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of prop-2-enyl (4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7,12-dioxo-3-pentoxy-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 70351366) is prop-2-enyl (4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7,12-dioxo-3-pentoxy-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for prop-2-enyl (4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7,12-dioxo-3-pentoxy-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for prop-2-enyl (4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7,12-dioxo-3-pentoxy-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is C=CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)CC4C[C@H](OCCCCC)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.
What is the InChIKey of prop-2-enyl (4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7,12-dioxo-3-pentoxy-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is RGISHUFCOYRIIT-IITKEUHRSA-N. The full InChI is InChI=1S/C32H50O5/c1-6-8-9-17-36-23-14-15-31(4)22(18-23)19-27(33)30-25-12-11-24(32(25,5)28(34)20-26(30)31)21(3)10-13-29(35)37-16-7-2/h7,21-26,30H,2,6,8-20H2,1,3-5H3/t21-,22?,23-,24-,25+,26+,30+,31+,32-/m1/s1.
What are the key properties of prop-2-enyl (4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7,12-dioxo-3-pentoxy-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
prop-2-enyl (4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7,12-dioxo-3-pentoxy-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 514.75 g/mol, XLogP of 6.72, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7,12-dioxo-3-pentoxy-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 70351366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).