(2S,10R,14R,17R,18R)-2,9,9,14,18-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxa-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),4,7-triene

C31H49NO — CID 101252498

IUPAC(2S,10R,14R,17R,18R)-2,9,9,14,18-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxa-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),4,7-triene
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)Cc2conc2C(C)(C)[C@@H]1CC3
InChIInChI=1S/C31H49NO/c1-20(2)10-9-11-21(3)23-14-16-31(8)25-12-13-26-28(4,5)27-22(19-33-32-27)18-29(26,6)24(25)15-17-30(23,31)7/h19-21,23,26H,9-18H2,1-8H3/t21-,23-,26+,29-,30-,31+/m1/s1
InChIKeyMWVSGQMJHJBKDB-YRVWSMEOSA-N
MW451.74 g/mol
LogP8.90
Rot. Bonds5

About (2S,10R,14R,17R,18R)-2,9,9,14,18-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxa-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),4,7-triene

(2S,10R,14R,17R,18R)-2,9,9,14,18-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxa-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),4,7-triene (PubChem CID 101252498) has the molecular formula C31H49NO and a molecular weight of 451.74 g/mol. Its IUPAC name is (2S,10R,14R,17R,18R)-2,9,9,14,18-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxa-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),4,7-triene.

Molecular Properties

Compound Name(2S,10R,14R,17R,18R)-2,9,9,14,18-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxa-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),4,7-triene
PubChem CID101252498
Molecular FormulaC31H49NO
Molecular Weight451.74 g/mol
Exact Mass451.38
IUPAC Name(2S,10R,14R,17R,18R)-2,9,9,14,18-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxa-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),4,7-triene
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)Cc2conc2C(C)(C)[C@@H]1CC3
InChIInChI=1S/C31H49NO/c1-20(2)10-9-11-21(3)23-14-16-31(8)25-12-13-26-28(4,5)27-22(19-33-32-27)18-29(26,6)24(25)15-17-30(23,31)7/h19-21,23,26H,9-18H2,1-8H3/t21-,23-,26+,29-,30-,31+/m1/s1
InChIKeyMWVSGQMJHJBKDB-YRVWSMEOSA-N
XLogP8.90
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.74
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,10R,14R,17R,18R)-2,9,9,14,18-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxa-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),4,7-triene with MolForge

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Related Compounds

(3S,5R,14R)-4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 6428675
4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 537069
(3R,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162901433
(3R,5R,10R,13R,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125029616
(3S,10S,13R,14R)-4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 6708537
3,4,4,10,13,14-hexamethyl-17-(6-methylheptan-2-yl)-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 163047664
4,10,13,14-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 14845297
(5'S,10'S,13'R,17'R)-10',13',14'-trimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,3'-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]
CID 131857513
(3S,5S,6S,10S,13R,14R,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,6-diol
CID 23258271
(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-iodo-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 22209603
(Z)-but-2-ene;[4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 142587442
(4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 14845295

Frequently Asked Questions

What is the IUPAC name of (2S,10R,14R,17R,18R)-2,9,9,14,18-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxa-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),4,7-triene?
The IUPAC name of (2S,10R,14R,17R,18R)-2,9,9,14,18-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxa-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),4,7-triene (CID 101252498) is (2S,10R,14R,17R,18R)-2,9,9,14,18-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxa-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),4,7-triene.
What is the SMILES notation for (2S,10R,14R,17R,18R)-2,9,9,14,18-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxa-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),4,7-triene?
The canonical SMILES for (2S,10R,14R,17R,18R)-2,9,9,14,18-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxa-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),4,7-triene is CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)Cc2conc2C(C)(C)[C@@H]1CC3.
What is the InChIKey of (2S,10R,14R,17R,18R)-2,9,9,14,18-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxa-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),4,7-triene?
The InChIKey is MWVSGQMJHJBKDB-YRVWSMEOSA-N. The full InChI is InChI=1S/C31H49NO/c1-20(2)10-9-11-21(3)23-14-16-31(8)25-12-13-26-28(4,5)27-22(19-33-32-27)18-29(26,6)24(25)15-17-30(23,31)7/h19-21,23,26H,9-18H2,1-8H3/t21-,23-,26+,29-,30-,31+/m1/s1.
What are the key properties of (2S,10R,14R,17R,18R)-2,9,9,14,18-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxa-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),4,7-triene?
(2S,10R,14R,17R,18R)-2,9,9,14,18-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxa-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),4,7-triene has a molecular weight of 451.74 g/mol, XLogP of 8.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,10R,14R,17R,18R)-2,9,9,14,18-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxa-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),4,7-triene is sourced from PubChem (CID 101252498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).