(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(prop-2-ynylamino)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol

C27H41NO2 — CID 56618755

IUPAC(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(prop-2-ynylamino)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
SMILESC#CCNC1CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)CCCCCC)cc1OC2(C)C
InChIInChI=1S/C27H41NO2/c1-7-9-10-11-14-26(3,4)19-16-23(29)25-21-18-20(28-15-8-2)12-13-22(21)27(5,6)30-24(25)17-19/h2,16-17,20-22,28-29H,7,9-15,18H2,1,3-6H3/t20?,21-,22-/m1/s1
InChIKeyANHCNXNEMJZRKL-HRUVVLKGSA-N
MW411.63 g/mol
LogP6.29
Rot. Bonds8

About (6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(prop-2-ynylamino)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol

(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(prop-2-ynylamino)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol (PubChem CID 56618755) has the molecular formula C27H41NO2 and a molecular weight of 411.63 g/mol. Its IUPAC name is (6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(prop-2-ynylamino)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol.

Molecular Properties

Compound Name(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(prop-2-ynylamino)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
PubChem CID56618755
Molecular FormulaC27H41NO2
Molecular Weight411.63 g/mol
Exact Mass411.31
IUPAC Name(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(prop-2-ynylamino)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
SMILESC#CCNC1CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)CCCCCC)cc1OC2(C)C
InChIInChI=1S/C27H41NO2/c1-7-9-10-11-14-26(3,4)19-16-23(29)25-21-18-20(28-15-8-2)12-13-22(21)27(5,6)30-24(25)17-19/h2,16-17,20-22,28-29H,7,9-15,18H2,1,3-6H3/t20?,21-,22-/m1/s1
InChIKeyANHCNXNEMJZRKL-HRUVVLKGSA-N
XLogP6.29
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(prop-2-ynylamino)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol?
The IUPAC name of (6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(prop-2-ynylamino)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol (CID 56618755) is (6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(prop-2-ynylamino)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol.
What is the SMILES notation for (6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(prop-2-ynylamino)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol?
The canonical SMILES for (6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(prop-2-ynylamino)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol is C#CCNC1CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)CCCCCC)cc1OC2(C)C.
What is the InChIKey of (6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(prop-2-ynylamino)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol?
The InChIKey is ANHCNXNEMJZRKL-HRUVVLKGSA-N. The full InChI is InChI=1S/C27H41NO2/c1-7-9-10-11-14-26(3,4)19-16-23(29)25-21-18-20(28-15-8-2)12-13-22(21)27(5,6)30-24(25)17-19/h2,16-17,20-22,28-29H,7,9-15,18H2,1,3-6H3/t20?,21-,22-/m1/s1.
What are the key properties of (6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(prop-2-ynylamino)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol?
(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(prop-2-ynylamino)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol has a molecular weight of 411.63 g/mol, XLogP of 6.29, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(prop-2-ynylamino)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol is sourced from PubChem (CID 56618755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).