[(8S,9S,10R,13S,14S,17R)-17-(2-methoxycarbonyloxyacetyl)-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyl pentanoate

C29H36O10 — CID 88754778

About [(8S,9S,10R,13S,14S,17R)-17-(2-methoxycarbonyloxyacetyl)-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyl pentanoate

[(8S,9S,10R,13S,14S,17R)-17-(2-methoxycarbonyloxyacetyl)-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyl pentanoate (PubChem CID 88754778) has the molecular formula C29H36O10 and a molecular weight of 544.60 g/mol. Its IUPAC name is [(8S,9S,10R,13S,14S,17R)-17-(2-methoxycarbonyloxyacetyl)-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyl pentanoate.

Molecular Properties

• Compound Name: [(8S,9S,10R,13S,14S,17R)-17-(2-methoxycarbonyloxyacetyl)-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyl pentanoate
• PubChem CID: 88754778
• Molecular Formula: C29H36O10
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.23
• IUPAC Name: [(8S,9S,10R,13S,14S,17R)-17-(2-methoxycarbonyloxyacetyl)-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyl pentanoate
• SMILES: CCCCC(=O)OC(=O)O[C@]1(C(=O)COC(=O)OC)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C
• InChI: InChI=1S/C29H36O10/c1-5-6-7-23(33)38-26(35)39-29(22(32)16-37-25(34)36-4)13-11-20-19-9-8-17-14-18(30)10-12-27(17,2)24(19)21(31)15-28(20,29)3/h10,12,14,19-20,24H,5-9,11,13,15-16H2,1-4H3/t19-,20-,24+,27-,28-,29-/m0/s1
• InChIKey: GBLZIHMZDALUEP-SGOKUHSDSA-N
• XLogP: 4.43
• TPSA: 139.34 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.60
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,13S,14S,17R)-17-(2-methoxycarbonyloxyacetyl)-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyl pentanoate?

The IUPAC name of [(8S,9S,10R,13S,14S,17R)-17-(2-methoxycarbonyloxyacetyl)-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyl pentanoate (CID 88754778) is [(8S,9S,10R,13S,14S,17R)-17-(2-methoxycarbonyloxyacetyl)-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyl pentanoate.

What is the SMILES notation for [(8S,9S,10R,13S,14S,17R)-17-(2-methoxycarbonyloxyacetyl)-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyl pentanoate?

The canonical SMILES for [(8S,9S,10R,13S,14S,17R)-17-(2-methoxycarbonyloxyacetyl)-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyl pentanoate is CCCCC(=O)OC(=O)O[C@]1(C(=O)COC(=O)OC)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C.

What is the InChIKey of [(8S,9S,10R,13S,14S,17R)-17-(2-methoxycarbonyloxyacetyl)-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyl pentanoate?

The InChIKey is GBLZIHMZDALUEP-SGOKUHSDSA-N. The full InChI is InChI=1S/C29H36O10/c1-5-6-7-23(33)38-26(35)39-29(22(32)16-37-25(34)36-4)13-11-20-19-9-8-17-14-18(30)10-12-27(17,2)24(19)21(31)15-28(20,29)3/h10,12,14,19-20,24H,5-9,11,13,15-16H2,1-4H3/t19-,20-,24+,27-,28-,29-/m0/s1.

What are the key properties of [(8S,9S,10R,13S,14S,17R)-17-(2-methoxycarbonyloxyacetyl)-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyl pentanoate?

[(8S,9S,10R,13S,14S,17R)-17-(2-methoxycarbonyloxyacetyl)-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyl pentanoate has a molecular weight of 544.60 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9S,10R,13S,14S,17R)-17-(2-methoxycarbonyloxyacetyl)-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyl pentanoate is sourced from PubChem (CID 88754778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).