carbonic acid;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol

C36H66O9 — CID 175354961

IUPACcarbonic acid;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
SMILESCC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.O=C(O)O.OCCOCCOCCOCCO
InChIInChI=1S/C27H46O.C8H18O5.CH2O3/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5;9-1-3-11-5-7-13-8-6-12-4-2-10;2-1(3)4/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3;9-10H,1-8H2;(H2,2,3,4)/t19?,21-,22-,23+,24-,25-,26-,27+;;/m0../s1
InChIKeyNDVMRELRFDVIGO-QTIHWTQWSA-N
MW642.91 g/mol
LogP6.63
Rot. Bonds15

About carbonic acid;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol

carbonic acid;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol (PubChem CID 175354961) has the molecular formula C36H66O9 and a molecular weight of 642.91 g/mol. Its IUPAC name is carbonic acid;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol.

Molecular Properties

Compound Namecarbonic acid;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
PubChem CID175354961
Molecular FormulaC36H66O9
Molecular Weight642.91 g/mol
Exact Mass642.47
IUPAC Namecarbonic acid;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
SMILESCC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.O=C(O)O.OCCOCCOCCOCCO
InChIInChI=1S/C27H46O.C8H18O5.CH2O3/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5;9-1-3-11-5-7-13-8-6-12-4-2-10;2-1(3)4/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3;9-10H,1-8H2;(H2,2,3,4)/t19?,21-,22-,23+,24-,25-,26-,27+;;/m0../s1
InChIKeyNDVMRELRFDVIGO-QTIHWTQWSA-N
XLogP6.63
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.91
LogP ≤ 56.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze carbonic acid;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol with MolForge

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Related Compounds

carbamic acid;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
CID 90020263
acetic acid;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 174346079
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;hydrogen peroxide
CID 21120254
1-butoxybutane;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 69167412
(3S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 171764280
(3S,8S,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 124909225
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 304
(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 638019
(3S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 7059635
(3S,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 142983773
(3S,8R,9R,10R,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11869366
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11025495

Frequently Asked Questions

What is the IUPAC name of carbonic acid;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol?
The IUPAC name of carbonic acid;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol (CID 175354961) is carbonic acid;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol.
What is the SMILES notation for carbonic acid;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol?
The canonical SMILES for carbonic acid;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol is CC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.O=C(O)O.OCCOCCOCCOCCO.
What is the InChIKey of carbonic acid;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol?
The InChIKey is NDVMRELRFDVIGO-QTIHWTQWSA-N. The full InChI is InChI=1S/C27H46O.C8H18O5.CH2O3/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5;9-1-3-11-5-7-13-8-6-12-4-2-10;2-1(3)4/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3;9-10H,1-8H2;(H2,2,3,4)/t19?,21-,22-,23+,24-,25-,26-,27+;;/m0../s1.
What are the key properties of carbonic acid;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol?
carbonic acid;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol has a molecular weight of 642.91 g/mol, XLogP of 6.63, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol is sourced from PubChem (CID 175354961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).