[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] N-[2-[4-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl]carbamate

C45H76N2O6 — CID 123196836

IUPAC[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] N-[2-[4-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl]carbamate
SMILESCc1cc(O)n(CCC(C)(C)OCCC(C)(C)OCCNC(=O)OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)c1O
InChIInChI=1S/C45H76N2O6/c1-30(2)12-11-13-31(3)36-16-17-37-35-15-14-33-29-34(18-20-44(33,9)38(35)19-21-45(36,37)10)53-41(50)46-24-27-52-43(7,8)23-26-51-42(5,6)22-25-47-39(48)28-32(4)40(47)49/h14,28,30-31,34-38,48-49H,11-13,15-27,29H2,1-10H3,(H,46,50)
InChIKeyNDLDVNFNQWOKDZ-UHFFFAOYSA-N
MW741.11 g/mol
LogP10.71
Rot. Bonds17

About [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] N-[2-[4-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl]carbamate

[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] N-[2-[4-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl]carbamate (PubChem CID 123196836) has the molecular formula C45H76N2O6 and a molecular weight of 741.11 g/mol. Its IUPAC name is [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] N-[2-[4-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl]carbamate.

Molecular Properties

Compound Name[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] N-[2-[4-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl]carbamate
PubChem CID123196836
Molecular FormulaC45H76N2O6
Molecular Weight741.11 g/mol
Exact Mass740.57
IUPAC Name[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] N-[2-[4-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl]carbamate
SMILESCc1cc(O)n(CCC(C)(C)OCCC(C)(C)OCCNC(=O)OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)c1O
InChIInChI=1S/C45H76N2O6/c1-30(2)12-11-13-31(3)36-16-17-37-35-15-14-33-29-34(18-20-44(33,9)38(35)19-21-45(36,37)10)53-41(50)46-24-27-52-43(7,8)23-26-51-42(5,6)22-25-47-39(48)28-32(4)40(47)49/h14,28,30-31,34-38,48-49H,11-13,15-27,29H2,1-10H3,(H,46,50)
InChIKeyNDLDVNFNQWOKDZ-UHFFFAOYSA-N
XLogP10.71
TPSA102.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.11
LogP ≤ 510.71
H-Bond Donors ≤ 53
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 [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] N-[2-[4-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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] N-[2-[4-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl]carbamate?
The IUPAC name of [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] N-[2-[4-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl]carbamate (CID 123196836) is [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] N-[2-[4-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl]carbamate.
What is the SMILES notation for [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] N-[2-[4-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl]carbamate?
The canonical SMILES for [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] N-[2-[4-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl]carbamate is Cc1cc(O)n(CCC(C)(C)OCCC(C)(C)OCCNC(=O)OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)c1O.
What is the InChIKey of [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] N-[2-[4-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl]carbamate?
The InChIKey is NDLDVNFNQWOKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H76N2O6/c1-30(2)12-11-13-31(3)36-16-17-37-35-15-14-33-29-34(18-20-44(33,9)38(35)19-21-45(36,37)10)53-41(50)46-24-27-52-43(7,8)23-26-51-42(5,6)22-25-47-39(48)28-32(4)40(47)49/h14,28,30-31,34-38,48-49H,11-13,15-27,29H2,1-10H3,(H,46,50).
What are the key properties of [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] N-[2-[4-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl]carbamate?
[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] N-[2-[4-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl]carbamate has a molecular weight of 741.11 g/mol, XLogP of 10.71, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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] N-[2-[4-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl]carbamate is sourced from PubChem (CID 123196836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).