2-[6-[[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-yl]oxy]hexylsulfanyl]-6-methyloxane-3,4,5-triol

C39H68O5S — CID 12805535

IUPAC2-[6-[[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-yl]oxy]hexylsulfanyl]-6-methyloxane-3,4,5-triol
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4CC(OCCCCCCSC5OC(C)C(O)C(O)C5O)CCC4(C)C3CCC12C
InChIInChI=1S/C39H68O5S/c1-25(2)12-11-13-26(3)31-16-17-32-30-15-14-28-24-29(18-20-38(28,5)33(30)19-21-39(31,32)6)43-22-9-7-8-10-23-45-37-36(42)35(41)34(40)27(4)44-37/h14,25-27,29-37,40-42H,7-13,15-24H2,1-6H3
InChIKeyDJYQLUJISFGKCW-UHFFFAOYSA-N
MW649.04 g/mol
LogP8.53
Rot. Bonds14

About 2-[6-[[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-yl]oxy]hexylsulfanyl]-6-methyloxane-3,4,5-triol

2-[6-[[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-yl]oxy]hexylsulfanyl]-6-methyloxane-3,4,5-triol (PubChem CID 12805535) has the molecular formula C39H68O5S and a molecular weight of 649.04 g/mol. Its IUPAC name is 2-[6-[[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-yl]oxy]hexylsulfanyl]-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name2-[6-[[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-yl]oxy]hexylsulfanyl]-6-methyloxane-3,4,5-triol
PubChem CID12805535
Molecular FormulaC39H68O5S
Molecular Weight649.04 g/mol
Exact Mass648.48
IUPAC Name2-[6-[[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-yl]oxy]hexylsulfanyl]-6-methyloxane-3,4,5-triol
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4CC(OCCCCCCSC5OC(C)C(O)C(O)C5O)CCC4(C)C3CCC12C
InChIInChI=1S/C39H68O5S/c1-25(2)12-11-13-26(3)31-16-17-32-30-15-14-28-24-29(18-20-38(28,5)33(30)19-21-39(31,32)6)43-22-9-7-8-10-23-45-37-36(42)35(41)34(40)27(4)44-37/h14,25-27,29-37,40-42H,7-13,15-24H2,1-6H3
InChIKeyDJYQLUJISFGKCW-UHFFFAOYSA-N
XLogP8.53
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.04
LogP ≤ 58.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[6-[[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-yl]oxy]hexylsulfanyl]-6-methyloxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3S,4S,5S,6R)-2-[2-[2-[[(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-yl]oxy]ethoxy]ethylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67945382
N-[(2S,3R,4R,5S,6R)-2-[6-[[(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-yl]oxy]hexylsulfanyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 70584974
(2S,3S,4S,5S,6R)-2-[6-[[(8S,9S,10R,13S,14S,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57299357
4-[[(3S,8S,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-yl]oxy]butan-1-ol
CID 70876511
8-[[(8S,10R,13R,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-yl]oxy]octan-1-ol
CID 121298106
8-[[(3R,10R,13R,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-yl]oxy]octan-1-ol
CID 67956785
(2R,3S,4S,5S,6R)-5-[6-[[(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-yl]oxy]hexoxy]-2-(hydroxymethyl)-6-sulfanyloxane-3,4-diol
CID 21125634
8-[[(3S)-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-yl]oxy]octane-1-thiol
CID 129026960
(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-pentoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 58232681
2-[[(3R,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-yl]oxy]ethanol
CID 99574416
2-[[(3S,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-yl]oxy]ethanol
CID 148672356
(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-(3-methylbutoxy)-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 99567735

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[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-yl]oxy]hexylsulfanyl]-6-methyloxane-3,4,5-triol?
The IUPAC name of 2-[6-[[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-yl]oxy]hexylsulfanyl]-6-methyloxane-3,4,5-triol (CID 12805535) is 2-[6-[[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-yl]oxy]hexylsulfanyl]-6-methyloxane-3,4,5-triol.
What is the SMILES notation for 2-[6-[[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-yl]oxy]hexylsulfanyl]-6-methyloxane-3,4,5-triol?
The canonical SMILES for 2-[6-[[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-yl]oxy]hexylsulfanyl]-6-methyloxane-3,4,5-triol is CC(C)CCCC(C)C1CCC2C3CC=C4CC(OCCCCCCSC5OC(C)C(O)C(O)C5O)CCC4(C)C3CCC12C.
What is the InChIKey of 2-[6-[[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-yl]oxy]hexylsulfanyl]-6-methyloxane-3,4,5-triol?
The InChIKey is DJYQLUJISFGKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H68O5S/c1-25(2)12-11-13-26(3)31-16-17-32-30-15-14-28-24-29(18-20-38(28,5)33(30)19-21-39(31,32)6)43-22-9-7-8-10-23-45-37-36(42)35(41)34(40)27(4)44-37/h14,25-27,29-37,40-42H,7-13,15-24H2,1-6H3.
What are the key properties of 2-[6-[[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-yl]oxy]hexylsulfanyl]-6-methyloxane-3,4,5-triol?
2-[6-[[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-yl]oxy]hexylsulfanyl]-6-methyloxane-3,4,5-triol has a molecular weight of 649.04 g/mol, XLogP of 8.53, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[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-yl]oxy]hexylsulfanyl]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 12805535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).