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

C29H38O9 — CID 22814070

IUPAC[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3,11-dioxo-17-(2-propoxycarbonyloxyacetyl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propyl carbonate
SMILESCCCOC(=O)OCC(=O)[C@@]1(OC(=O)OCCC)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C
InChIInChI=1S/C29H38O9/c1-5-13-35-25(33)37-17-23(32)29(38-26(34)36-14-6-2)12-10-21-20-8-7-18-15-19(30)9-11-27(18,3)24(20)22(31)16-28(21,29)4/h9,11,15,20-21,24H,5-8,10,12-14,16-17H2,1-4H3/t20-,21-,24+,27-,28-,29-/m0/s1
InChIKeyXRTRRWOSKBNDRC-GLAZRQBJSA-N
MW530.61 g/mol
LogP4.91
Rot. Bonds8

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

[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3,11-dioxo-17-(2-propoxycarbonyloxyacetyl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propyl carbonate (PubChem CID 22814070) has the molecular formula C29H38O9 and a molecular weight of 530.61 g/mol. Its IUPAC name is [(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3,11-dioxo-17-(2-propoxycarbonyloxyacetyl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propyl carbonate.

Molecular Properties

Compound Name[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3,11-dioxo-17-(2-propoxycarbonyloxyacetyl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propyl carbonate
PubChem CID22814070
Molecular FormulaC29H38O9
Molecular Weight530.61 g/mol
Exact Mass530.25
IUPAC Name[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3,11-dioxo-17-(2-propoxycarbonyloxyacetyl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propyl carbonate
SMILESCCCOC(=O)OCC(=O)[C@@]1(OC(=O)OCCC)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C
InChIInChI=1S/C29H38O9/c1-5-13-35-25(33)37-17-23(32)29(38-26(34)36-14-6-2)12-10-21-20-8-7-18-15-19(30)9-11-27(18,3)24(20)22(31)16-28(21,29)4/h9,11,15,20-21,24H,5-8,10,12-14,16-17H2,1-4H3/t20-,21-,24+,27-,28-,29-/m0/s1
InChIKeyXRTRRWOSKBNDRC-GLAZRQBJSA-N
XLogP4.91
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.61
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3,11-dioxo-17-(2-propoxycarbonyloxyacetyl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propyl carbonate with MolForge

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Related Compounds

[2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3,11-dioxo-17-propoxycarbonyloxy-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
CID 22814073
[2-[(8S,9S,10R,13S,14S,17R)-17-butoxycarbonyloxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 22814047
[2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3,11-dioxo-17-propoxycarbonyloxy-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-cyclopentylpropanoate
CID 70586211
[2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3,11-dioxo-17-propoxycarbonyloxy-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-methylbenzenesulfonate
CID 22814072
[(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
[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3,11-dioxo-17-(2-propoxycarbonyloxyacetyl)-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] ethyl carbonate
CID 22813890
[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3,11-dioxo-17-[2-(2-phenylacetyl)oxyacetyl]-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 20747206
17-(ethoxyphosphanylmethoxy)-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 142963621
[2-[(8S,9S,10R,13S,14S,17R)-17-butoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropanecarboxylate
CID 22813974
[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-nitrooxypropyl carbonate
CID 59801852
[2-[(8S,9S,10R,13S,14S,17R)-17-butoxycarbonyloxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methanesulfonate
CID 22813914
[2-[(8S,9S,10R,11R,13S,14S,17S)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 57309595

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3,11-dioxo-17-(2-propoxycarbonyloxyacetyl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propyl carbonate?
The IUPAC name of [(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3,11-dioxo-17-(2-propoxycarbonyloxyacetyl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propyl carbonate (CID 22814070) is [(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3,11-dioxo-17-(2-propoxycarbonyloxyacetyl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propyl carbonate.
What is the SMILES notation for [(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3,11-dioxo-17-(2-propoxycarbonyloxyacetyl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propyl carbonate?
The canonical SMILES for [(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3,11-dioxo-17-(2-propoxycarbonyloxyacetyl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propyl carbonate is CCCOC(=O)OCC(=O)[C@@]1(OC(=O)OCCC)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)-10,13-dimethyl-3,11-dioxo-17-(2-propoxycarbonyloxyacetyl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propyl carbonate?
The InChIKey is XRTRRWOSKBNDRC-GLAZRQBJSA-N. The full InChI is InChI=1S/C29H38O9/c1-5-13-35-25(33)37-17-23(32)29(38-26(34)36-14-6-2)12-10-21-20-8-7-18-15-19(30)9-11-27(18,3)24(20)22(31)16-28(21,29)4/h9,11,15,20-21,24H,5-8,10,12-14,16-17H2,1-4H3/t20-,21-,24+,27-,28-,29-/m0/s1.
What are the key properties of [(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3,11-dioxo-17-(2-propoxycarbonyloxyacetyl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propyl carbonate?
[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3,11-dioxo-17-(2-propoxycarbonyloxyacetyl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propyl carbonate has a molecular weight of 530.61 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3,11-dioxo-17-(2-propoxycarbonyloxyacetyl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propyl carbonate is sourced from PubChem (CID 22814070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).